3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid

C13H14ClFN2O3 — CID 130322281

IUPAC3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2)c1
InChIInChI=1S/C13H14ClFN2O3/c14-9-5-7(13(19)20)4-8(11(9)15)6-17-12(18)10-2-1-3-16-10/h4-5,10,16H,1-3,6H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyAQUAZQCYTQTQRR-JTQLQIEISA-N
MW300.72 g/mol
LogP1.55
Rot. Bonds4

About 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid

3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid (PubChem CID 130322281) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
PubChem CID130322281
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2)c1
InChIInChI=1S/C13H14ClFN2O3/c14-9-5-7(13(19)20)4-8(11(9)15)6-17-12(18)10-2-1-3-16-10/h4-5,10,16H,1-3,6H2,(H,17,18)(H,19,20)/t10-/m0/s1
InChIKeyAQUAZQCYTQTQRR-JTQLQIEISA-N
XLogP1.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(pyrrolidine-2-carbonylamino)methyl]benzoic acid
CID 61156861
4-[[[(2S)-piperidine-2-carbonyl]amino]methyl]benzoic acid
CID 103869345
N-[(2,4-difluorophenyl)methyl]pyrrolidine-2-carboxamide
CID 60737551
N-[(3-chloro-4-fluorophenyl)methyl]azepane-2-carboxamide
CID 64568354
N-[(2,5-difluorophenyl)methyl]piperidine-2-carboxamide
CID 63795889
3-[(piperidine-2-carbonylamino)methyl]benzoic acid
CID 61161692
(2S)-N-[(4-fluoro-3,5-dimethylphenyl)methyl]piperidine-2-carboxamide
CID 103812920
methyl 3-chloro-4-fluoro-5-[[[(2S,4R)-4-fluoropyrrolidine-2-carbonyl]amino]methyl]benzoate
CID 141341418
N-[(2-chloro-4-ethynylphenyl)methyl]pyrrolidine-2-carboxamide;ethane
CID 170578256
N-[(4-fluorophenyl)methyl]piperidine-2-carboxamide
CID 11615609
4-[2-[[(2S)-piperidine-2-carbonyl]amino]ethyl]benzoic acid
CID 103869402
N-[[4-fluoro-3-(hydroxymethyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 110012377

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid (CID 130322281) is 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid is O=C(O)c1cc(Cl)c(F)c(CNC(=O)[C@@H]2CCCN2)c1.
What is the InChIKey of 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
The InChIKey is AQUAZQCYTQTQRR-JTQLQIEISA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c14-9-5-7(13(19)20)4-8(11(9)15)6-17-12(18)10-2-1-3-16-10/h4-5,10,16H,1-3,6H2,(H,17,18)(H,19,20)/t10-/m0/s1.
What are the key properties of 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid?
3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid has a molecular weight of 300.72 g/mol, XLogP of 1.55, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-fluoro-5-[[[(2S)-pyrrolidine-2-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 130322281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).