4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

C14H17FN2O3 — CID 71204704

IUPAC4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1C[C@H](F)CN1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17FN2O3/c1-8(9-2-4-10(5-3-9)14(19)20)17-13(18)12-6-11(15)7-16-12/h2-5,8,11-12,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t8-,11-,12+/m0/s1
InChIKeyIARWMUHFOQRLHQ-KPXOXKRLSA-N
MW280.30 g/mol
LogP1.26
Rot. Bonds4

About 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid

4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (PubChem CID 71204704) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
PubChem CID71204704
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid
SMILESC[C@H](NC(=O)[C@H]1C[C@H](F)CN1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C14H17FN2O3/c1-8(9-2-4-10(5-3-9)14(19)20)17-13(18)12-6-11(15)7-16-12/h2-5,8,11-12,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t8-,11-,12+/m0/s1
InChIKeyIARWMUHFOQRLHQ-KPXOXKRLSA-N
XLogP1.26
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid with MolForge

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Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methoxypyrrolidine-2-carboxamide
CID 81349681
4-methoxy-N-(1-phenylethyl)pyrrolidine-2-carboxamide
CID 61214153
N-[1-(4-ethylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702940
4-methoxy-N-[1-(4-methylphenyl)ethyl]pyrrolidine-2-carboxamide
CID 61213616
(2R,4R)-4-hydroxy-N-[(1S)-1-[4-(2-oxopyrrolidin-1-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 124692825
4-hydroxy-N-[1-(4-propan-2-yloxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 43699561
N-[1-(3,4-difluorophenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 43702101
N-[1-(4-ethynylphenyl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 170438638
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-methylpiperidine-2-carboxamide
CID 104921807
methyl 4-[(1S)-1-[[(2R)-4,4-difluoropyrrolidine-2-carbonyl]amino]ethyl]benzoate
CID 71204714
(2S,4R)-N-but-3-en-2-yl-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 130758011
(2R,4S)-N-but-3-en-2-yl-4-fluoropyrrolidine-2-carboxamide;hydrochloride
CID 130835190

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The IUPAC name of 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid (CID 71204704) is 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid.
What is the SMILES notation for 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The canonical SMILES for 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is C[C@H](NC(=O)[C@H]1C[C@H](F)CN1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
The InChIKey is IARWMUHFOQRLHQ-KPXOXKRLSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-8(9-2-4-10(5-3-9)14(19)20)17-13(18)12-6-11(15)7-16-12/h2-5,8,11-12,16H,6-7H2,1H3,(H,17,18)(H,19,20)/t8-,11-,12+/m0/s1.
What are the key properties of 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid?
4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid has a molecular weight of 280.30 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-[[(2R,4S)-4-fluoropyrrolidine-2-carbonyl]amino]ethyl]benzoic acid is sourced from PubChem (CID 71204704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).