methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate

C13H15N3O4 — CID 168696431

IUPACmethyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CC(C(N)=O)CC2=O)c1N
InChIInChI=1S/C13H15N3O4/c1-20-13(19)8-3-2-4-9(11(8)14)16-6-7(12(15)18)5-10(16)17/h2-4,7H,5-6,14H2,1H3,(H2,15,18)
InChIKeyVNECDRLVQJOXDJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP-0.11
Rot. Bonds3

About methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate

methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate (PubChem CID 168696431) has the molecular formula C13H15N3O4 and a molecular weight of 277.28 g/mol. Its IUPAC name is methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate
PubChem CID168696431
Molecular FormulaC13H15N3O4
Molecular Weight277.28 g/mol
Exact Mass277.11
IUPAC Namemethyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1cccc(N2CC(C(N)=O)CC2=O)c1N
InChIInChI=1S/C13H15N3O4/c1-20-13(19)8-3-2-4-9(11(8)14)16-6-7(12(15)18)5-10(16)17/h2-4,7H,5-6,14H2,1H3,(H2,15,18)
InChIKeyVNECDRLVQJOXDJ-UHFFFAOYSA-N
XLogP-0.11
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670048
(3S)-1-(2-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 735284
methyl 3-(4-carbamoyl-2-oxopyrrolidin-1-yl)pyridine-2-carboxylate
CID 168696475
methyl 3-bromo-4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-methylbenzoate
CID 168696674
5-oxo-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxamide
CID 168696074
methyl 2-[2-oxo-4-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]benzoate
CID 113189120
methyl 2-[4-(cyclopropylcarbamoyl)-2-oxopyrrolidin-1-yl]benzoate
CID 113189115
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-iodobenzoate
CID 168696403
(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42579807
1-(2,3-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168698402
methyl 2-[4-[(4-acetamidophenyl)carbamoyl]-2-oxopyrrolidin-1-yl]benzoate
CID 113189225
methyl 4-(4-carbamoyl-2-oxopyrrolidin-1-yl)-3-cyanobenzoate
CID 168696400

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate (CID 168696431) is methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate is COC(=O)c1cccc(N2CC(C(N)=O)CC2=O)c1N.
What is the InChIKey of methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is VNECDRLVQJOXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O4/c1-20-13(19)8-3-2-4-9(11(8)14)16-6-7(12(15)18)5-10(16)17/h2-4,7H,5-6,14H2,1H3,(H2,15,18).
What are the key properties of methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate?
methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 277.28 g/mol, XLogP of -0.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(4-carbamoyl-2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 168696431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).