3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid

C16H19FN2O4 — CID 129414607

IUPAC3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
SMILESCCCC(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H19FN2O4/c1-2-4-14(20)19-8-3-5-13(19)15(21)18-12-9-10(16(22)23)6-7-11(12)17/h6-7,9,13H,2-5,8H2,1H3,(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyOLWKKOULGWDHGC-ZDUSSCGKSA-N
MW322.34 g/mol
LogP2.25
Rot. Bonds5

About 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid

3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid (PubChem CID 129414607) has the molecular formula C16H19FN2O4 and a molecular weight of 322.34 g/mol. Its IUPAC name is 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
PubChem CID129414607
Molecular FormulaC16H19FN2O4
Molecular Weight322.34 g/mol
Exact Mass322.13
IUPAC Name3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
SMILESCCCC(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C16H19FN2O4/c1-2-4-14(20)19-8-3-5-13(19)15(21)18-12-9-10(16(22)23)6-7-11(12)17/h6-7,9,13H,2-5,8H2,1H3,(H,18,21)(H,22,23)/t13-/m0/s1
InChIKeyOLWKKOULGWDHGC-ZDUSSCGKSA-N
XLogP2.25
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-butanoyl-N-(2-fluoro-5-nitrophenyl)piperidine-2-carboxamide
CID 124507454
1-butanoyl-N-phenylpyrrolidine-2-carboxamide
CID 47156007
1-butanoyl-N-(2-phenylphenyl)pyrrolidine-2-carboxamide
CID 42702695
(2S)-1-butanoyl-N-(2-chloro-5-fluorophenyl)piperidine-2-carboxamide
CID 124505918
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
CID 61207097
1-butanoyl-N-[4-methyl-3-(trifluoromethyl)phenyl]pyrrolidine-2-carboxamide
CID 60531568
5-[(1-butanoylpyrrolidine-2-carbonyl)amino]-2-methylbenzoic acid
CID 119255170
(2S)-1-butanoyl-N-[2-fluoro-4-(1H-1,2,4-triazol-5-yl)phenyl]pyrrolidine-2-carboxamide
CID 125139648
1-butanoyl-N-[4-(methylcarbamoyl)phenyl]piperidine-2-carboxamide
CID 60546086
ethyl 3-[(1-butanoylpyrrolidine-2-carbonyl)amino]benzoate
CID 60528914
1-butanoyl-N-methylpyrrolidine-2-carboxamide
CID 61060939
4-methyl-3-[[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidine-2-carbonyl]amino]benzoic acid
CID 120522342

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid (CID 129414607) is 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid is CCCC(=O)N1CCC[C@H]1C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid?
The InChIKey is OLWKKOULGWDHGC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H19FN2O4/c1-2-4-14(20)19-8-3-5-13(19)15(21)18-12-9-10(16(22)23)6-7-11(12)17/h6-7,9,13H,2-5,8H2,1H3,(H,18,21)(H,22,23)/t13-/m0/s1.
What are the key properties of 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid?
3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid has a molecular weight of 322.34 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 129414607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).