4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid

C13H15ClN2O3 — CID 98540711

IUPAC4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CNC[C@H]1C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H15ClN2O3/c1-7-5-15-6-10(7)12(17)16-11-4-8(14)2-3-9(11)13(18)19/h2-4,7,10,15H,5-6H2,1H3,(H,16,17)(H,18,19)/t7-,10-/m1/s1
InChIKeyIDKNBOLAYCTOMQ-GMSGAONNSA-N
MW282.73 g/mol
LogP1.83
Rot. Bonds3

About 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid

4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid (PubChem CID 98540711) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid
PubChem CID98540711
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Name4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid
SMILESC[C@@H]1CNC[C@H]1C(=O)Nc1cc(Cl)ccc1C(=O)O
InChIInChI=1S/C13H15ClN2O3/c1-7-5-15-6-10(7)12(17)16-11-4-8(14)2-3-9(11)13(18)19/h2-4,7,10,15H,5-6H2,1H3,(H,16,17)(H,18,19)/t7-,10-/m1/s1
InChIKeyIDKNBOLAYCTOMQ-GMSGAONNSA-N
XLogP1.83
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 ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 63720795
5-iodo-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoic acid
CID 63714017
N-(2-chloro-4-fluorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 55228625
methyl 4-fluoro-2-[(4-methylpyrrolidine-3-carbonyl)amino]benzoate
CID 63715623
N-(2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 55231498
2-[(4-aminooxolane-3-carbonyl)amino]-4-chlorobenzoic acid
CID 66237669
N-(4-bromo-2,3-dichlorophenyl)-4-methylpyrrolidine-3-carboxamide
CID 107790239
N-[2-chloro-5-(methylcarbamoyl)phenyl]-4-methylpyrrolidine-3-carboxamide
CID 63715613
N-(3-bromo-5-chloro-2-ethoxyphenyl)-4-methylpyrrolidine-3-carboxamide
CID 63714766
(3S,4S)-N-(5-bromo-2-methylphenyl)-4-methylpyrrolidine-3-carboxamide
CID 98538433
2-[(4-aminocyclopent-2-ene-1-carbonyl)amino]-4-chlorobenzoic acid
CID 79207584
4-methyl-N-(2-methylsulfanylphenyl)pyrrolidine-3-carboxamide
CID 63714277

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid?
The IUPAC name of 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid (CID 98540711) is 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid is C[C@@H]1CNC[C@H]1C(=O)Nc1cc(Cl)ccc1C(=O)O.
What is the InChIKey of 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid?
The InChIKey is IDKNBOLAYCTOMQ-GMSGAONNSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-7-5-15-6-10(7)12(17)16-11-4-8(14)2-3-9(11)13(18)19/h2-4,7,10,15H,5-6H2,1H3,(H,16,17)(H,18,19)/t7-,10-/m1/s1.
What are the key properties of 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid?
4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid has a molecular weight of 282.73 g/mol, XLogP of 1.83, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(3S,4S)-4-methylpyrrolidine-3-carbonyl]amino]benzoic acid is sourced from PubChem (CID 98540711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).