5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid

C13H15ClN2O3 — CID 55010109

IUPAC5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
SMILESCNC(=O)C1CCCN1c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClN2O3/c1-15-12(17)11-3-2-6-16(11)10-5-4-8(14)7-9(10)13(18)19/h4-5,7,11H,2-3,6H2,1H3,(H,15,17)(H,18,19)
InChIKeyPSXFUBINTONWOB-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.75
Rot. Bonds3

About 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid

5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 55010109) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
PubChem CID55010109
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid
SMILESCNC(=O)C1CCCN1c1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C13H15ClN2O3/c1-15-12(17)11-3-2-6-16(11)10-5-4-8(14)7-9(10)13(18)19/h4-5,7,11H,2-3,6H2,1H3,(H,15,17)(H,18,19)
InChIKeyPSXFUBINTONWOB-UHFFFAOYSA-N
XLogP1.75
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-chloro-2-[2-(methylcarbamoyl)piperidin-1-yl]benzoic acid
CID 114845024
1-(5-chloro-2-cyanophenyl)-N-methylpiperidine-2-carboxamide
CID 63094081
1-[2-chloro-4-(hydroxymethyl)phenyl]-N-methylpyrrolidine-2-carboxamide
CID 81151277
5-chloro-2-[2-[(dimethylamino)methyl]pyrrolidin-1-yl]benzoic acid
CID 62890034
1-(5-chloro-2-iodobenzoyl)-N-methylpyrrolidine-2-carboxamide
CID 113231971
1-[2-chloro-4-[(1R)-1-hydroxyethyl]phenyl]-N-methylpiperidine-2-carboxamide
CID 63371196
3-[3-fluoro-4-[2-(methylcarbamoyl)pyrrolidin-1-yl]phenyl]prop-2-enoic acid
CID 76910087
4-(2-carbamothioyl-4-chlorophenyl)-N-methylmorpholine-3-carboxamide
CID 83098502
1-(2-bromo-4-cyanophenyl)-N-methylpyrrolidine-2-carboxamide
CID 82797077
1-(2-amino-5-carbamoylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 63356602
1-(2-amino-4-fluoro-5-methylphenyl)-N-methylpyrrolidine-2-carboxamide
CID 103590158
1-[2-amino-5-(methylcarbamoyl)phenyl]-N-methylpyrrolidine-2-carboxamide
CID 63357045

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid (CID 55010109) is 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid is CNC(=O)C1CCCN1c1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is PSXFUBINTONWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-15-12(17)11-3-2-6-16(11)10-5-4-8(14)7-9(10)13(18)19/h4-5,7,11H,2-3,6H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid?
5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 282.73 g/mol, XLogP of 1.75, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(methylcarbamoyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 55010109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).