2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid

C13H15ClN2O3 — CID 63723107

IUPAC2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cccc(Cl)c2C(=O)O)CCNC1
InChIInChI=1S/C13H15ClN2O3/c1-13(5-6-15-7-13)12(19)16-9-4-2-3-8(14)10(9)11(17)18/h2-4,15H,5-7H2,1H3,(H,16,19)(H,17,18)
InChIKeyHWSHUGWAYKXWDK-UHFFFAOYSA-N
MW282.73 g/mol
LogP1.98
Rot. Bonds3

About 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid

2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid (PubChem CID 63723107) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
PubChem CID63723107
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
SMILESCC1(C(=O)Nc2cccc(Cl)c2C(=O)O)CCNC1
InChIInChI=1S/C13H15ClN2O3/c1-13(5-6-15-7-13)12(19)16-9-4-2-3-8(14)10(9)11(17)18/h2-4,15H,5-7H2,1H3,(H,16,19)(H,17,18)
InChIKeyHWSHUGWAYKXWDK-UHFFFAOYSA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[(3-ethylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63722427
2-chloro-6-[(3-ethylpiperidine-3-carbonyl)amino]benzoic acid
CID 63724976
2-methyl-3-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63139755
N-(2-chloro-6-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 66256845
3-methyl-N-(2-piperidin-1-ylphenyl)pyrrolidine-3-carboxamide
CID 63141494
3-methyl-N-(2-methylphenyl)pyrrolidine-3-carboxamide;hydrochloride
CID 119670460
N-(2-bromophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141111
N-(5-bromo-2-chlorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63141919
N-(5-chloro-2-fluorophenyl)-3-methylpyrrolidine-3-carboxamide
CID 63138625
N-[3-chloro-2-(dimethylamino)phenyl]-4-methylpiperidine-4-carboxamide
CID 63121972
3-methyl-N-(2-propan-2-ylphenyl)pyrrolidine-3-carboxamide
CID 63141010
N-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxamide
CID 63140585

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The IUPAC name of 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid (CID 63723107) is 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid.
What is the SMILES notation for 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The canonical SMILES for 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid is CC1(C(=O)Nc2cccc(Cl)c2C(=O)O)CCNC1.
What is the InChIKey of 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
The InChIKey is HWSHUGWAYKXWDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-13(5-6-15-7-13)12(19)16-9-4-2-3-8(14)10(9)11(17)18/h2-4,15H,5-7H2,1H3,(H,16,19)(H,17,18).
What are the key properties of 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid?
2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid has a molecular weight of 282.73 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[(3-methylpyrrolidine-3-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63723107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).