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

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Related Compounds

2-chloro-4-[[(3R)-2-oxopyrrolidin-3-yl]carbamoylamino]-N-propylbenzamide
CID 125169762
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methyl 2-chloro-5-[(4-chlorophenyl)carbamoylamino]benzoate
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methyl 2-chloro-5-(cycloheptylcarbamothioylamino)benzoate
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1-(4-chlorophenyl)-3-(2-oxoazepan-3-yl)urea
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methyl 2-chloro-5-[[(1S,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159022
methyl 2-chloro-5-[[(1R,2R)-2-methylcyclopropanecarbonyl]amino]benzoate
CID 34159016
ethyl 4-[(4-chloro-3-methoxycarbonylphenyl)carbamoylamino]piperidine-1-carboxylate
CID 47040600
1-[2-methyl-5-[[(3R)-2-oxoazepan-3-yl]carbamoylamino]phenyl]-3-[(3S)-2-oxoazepan-3-yl]urea
CID 51961629
methyl 2-chloro-5-[(2-piperidin-3-ylacetyl)amino]benzoate
CID 62676837
methyl 2-chloro-5-(cyclopentylamino)benzoate
CID 43672677
methyl 5-[[(7S,8aS)-2-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-7-yl]carbamoylamino]-2-chlorobenzoate
CID 72845264

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).