Obtucarbamate B
PubChem CID: 11064442
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Obtucarbamate B, 20913-18-2, Dimethyl (2-methyl-1,3-phenylene)dicarbamate, methyl N-[3-(methoxycarbonylamino)-2-methylphenyl]carbamate, Carbamic acid, N,N'-(2-methyl-1,3-phenylene)bis-, C,C'-dimethyl ester, ObtucarbamateB, SCHEMBL7785858, CHEMBL3966431, HY-N3162, AKOS032948254, FS-8618, AC-34180, DA-76366, CS-0023399, G68675, METHYL N-{3-[(METHOXYCARBONYL)AMINO]-2-METHYLPHENYL}CARBAMATE |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | True |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Aminoacids |
| Deep Smiles | COC=O)Ncccccc6C))NC=O)OC |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Phenylcarbamic acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 257.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | methyl N-[3-(methoxycarbonylamino)-2-methylphenyl]carbamate |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H14N2O4 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Inchi Key | JNNLWOJZIPJIQG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | obtucarbamates b |
| Esol Class | Soluble |
| Functional Groups | cNC(=O)OC |
| Compound Name | Obtucarbamate B |
| Exact Mass | 238.095 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 238.095 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 238.24 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H14N2O4/c1-7-8(12-10(14)16-2)5-4-6-9(7)13-11(15)17-3/h4-6H,1-3H3,(H,12,14)(H,13,15) |
| Smiles | CC1=C(C=CC=C1NC(=O)OC)NC(=O)OC |
| Np Classifier Biosynthetic Pathway | Amino acids and Peptides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Small peptides |
- 1. Outgoing r'ship
FOUND_INto/from Chamaecyparis Obtusa (Plant) Rel Props:Reference:ISBN:9788172362089