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

C14H17FN2O3 — CID 61207097

IUPAC3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
SMILESCCC1CCCN1C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-2-10-4-3-7-17(10)14(20)16-12-8-9(13(18)19)5-6-11(12)15/h5-6,8,10H,2-4,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyNXJICYZMVQVHOP-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.93
Rot. Bonds3

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

3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid (PubChem CID 61207097) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
PubChem CID61207097
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid
SMILESCCC1CCCN1C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C14H17FN2O3/c1-2-10-4-3-7-17(10)14(20)16-12-8-9(13(18)19)5-6-11(12)15/h5-6,8,10H,2-4,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyNXJICYZMVQVHOP-UHFFFAOYSA-N
XLogP2.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[(2-ethylpyrrolidine-1-carbonyl)amino]-3-fluorobenzoic acid
CID 63190287
2-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61182627
3-[[(2S)-1-butanoylpyrrolidine-2-carbonyl]amino]-4-fluorobenzoic acid
CID 129414607
3,5-dichloro-4-[(2-ethylpyrrolidine-1-carbonyl)amino]benzoic acid
CID 82811744
N-(4-chloro-2-methylphenyl)-2-ethylpiperidine-1-carboxamide
CID 108990888
N-(2,6-difluorophenyl)-2-ethylpiperidine-1-carboxamide
CID 108990928
4-fluoro-3-[(2-methyl-1,4-oxazepane-4-carbonyl)amino]benzoic acid
CID 62966579
3-[[(2-ethylpyrrolidine-1-carbonyl)amino]methyl]benzoic acid
CID 61207658
N-(4-chlorophenyl)-2-ethylpiperidine-1-carboxamide
CID 3111956
N-(3-acetylphenyl)-2-ethylpyrrolidine-1-carboxamide
CID 61345256
3-[[cyclobutylmethyl(ethyl)carbamoyl]amino]-4-fluorobenzoic acid
CID 107400276
(2R)-2-ethyl-N-phenylpiperidine-1-carboxamide
CID 728630

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid?
The IUPAC name of 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid (CID 61207097) is 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid is CCC1CCCN1C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid?
The InChIKey is NXJICYZMVQVHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-2-10-4-3-7-17(10)14(20)16-12-8-9(13(18)19)5-6-11(12)15/h5-6,8,10H,2-4,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid?
3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylpyrrolidine-1-carbonyl)amino]-4-fluorobenzoic acid is sourced from PubChem (CID 61207097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).