(2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

C13H14FNO3 — CID 56926799

IUPAC(2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CC[C@@H](C(=O)O)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c1-8(16)15-7-6-11(13(17)18)12(15)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,17,18)/t11-,12-/m1/s1
InChIKeyPMIKFVGLESWECG-VXGBXAGGSA-N
MW251.26 g/mol
LogP1.82
Rot. Bonds2

About (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid

(2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (PubChem CID 56926799) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
PubChem CID56926799
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
SMILESCC(=O)N1CC[C@@H](C(=O)O)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C13H14FNO3/c1-8(16)15-7-6-11(13(17)18)12(15)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,17,18)/t11-,12-/m1/s1
InChIKeyPMIKFVGLESWECG-VXGBXAGGSA-N
XLogP1.82
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,2-bis(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 57364162
1-acetyl-N,N-dimethyl-2-phenylpyrrolidine-3-carboxamide
CID 156736500
1-(4-fluorophenyl)-2-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57363347
1-methyl-2-phenylpyrrolidine-3-carboxylic acid
CID 71778186
1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 67463353
(3R,4R)-1-tert-butyl-3-(4-fluorophenyl)piperidine-4-carboxylic acid;hydrochloride
CID 71237779
5-acetyl-6-(4-fluorophenyl)-1-methylpiperidin-2-one
CID 18715100
1-methyl-2-phenylpyrrolidine-3-carboxylic acid;hydrochloride
CID 122360453
1-[(2R,3R)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402131
1-[2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 120512274
1-[(2S,3S)-2-(4-fluorophenyl)-1-methyl-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 129402132
dimethyl 2-(4-fluorophenyl)piperidine-1,4-dicarboxylate;2-(4-fluorophenyl)-1-methoxycarbonylpiperidine-4-carboxylic acid
CID 66734931

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid (CID 56926799) is (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is CC(=O)N1CC[C@@H](C(=O)O)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
The InChIKey is PMIKFVGLESWECG-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-8(16)15-7-6-11(13(17)18)12(15)9-2-4-10(14)5-3-9/h2-5,11-12H,6-7H2,1H3,(H,17,18)/t11-,12-/m1/s1.
What are the key properties of (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid?
(2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid has a molecular weight of 251.26 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-acetyl-2-(4-fluorophenyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 56926799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).