methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate

C13H14ClN3O4 — CID 118788746

IUPACmethyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)NC2CCNC2=O)ccc1Cl
InChIInChI=1S/C13H14ClN3O4/c1-21-12(19)8-6-7(2-3-9(8)14)16-13(20)17-10-4-5-15-11(10)18/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H2,16,17,20)
InChIKeyIZVDYSJCTCUVAM-UHFFFAOYSA-N
MW311.73 g/mol
LogP1.14
Rot. Bonds3

About methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate

methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate (PubChem CID 118788746) has the molecular formula C13H14ClN3O4 and a molecular weight of 311.73 g/mol. Its IUPAC name is methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate.

Molecular Properties

Compound Namemethyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate
PubChem CID118788746
Molecular FormulaC13H14ClN3O4
Molecular Weight311.73 g/mol
Exact Mass311.07
IUPAC Namemethyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate
SMILESCOC(=O)c1cc(NC(=O)NC2CCNC2=O)ccc1Cl
InChIInChI=1S/C13H14ClN3O4/c1-21-12(19)8-6-7(2-3-9(8)14)16-13(20)17-10-4-5-15-11(10)18/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H2,16,17,20)
InChIKeyIZVDYSJCTCUVAM-UHFFFAOYSA-N
XLogP1.14
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.73
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate?
The IUPAC name of methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate (CID 118788746) is methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate.
What is the SMILES notation for methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate?
The canonical SMILES for methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate is COC(=O)c1cc(NC(=O)NC2CCNC2=O)ccc1Cl.
What is the InChIKey of methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate?
The InChIKey is IZVDYSJCTCUVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O4/c1-21-12(19)8-6-7(2-3-9(8)14)16-13(20)17-10-4-5-15-11(10)18/h2-3,6,10H,4-5H2,1H3,(H,15,18)(H2,16,17,20).
What are the key properties of methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate?
methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate has a molecular weight of 311.73 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-5-[(2-oxopyrrolidin-3-yl)carbamoylamino]benzoate is sourced from PubChem (CID 118788746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).