(3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid

C18H23FN2O3 — CID 72849357

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC(=O)N2CCCCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O3/c19-14-6-4-13(5-7-14)15-10-20(11-16(15)18(23)24)12-17(22)21-8-2-1-3-9-21/h4-7,15-16H,1-3,8-12H2,(H,23,24)/t15-,16+/m0/s1
InChIKeySBBAWKJJDPZVEU-JKSUJKDBSA-N
MW334.39 g/mol
LogP1.94
Rot. Bonds4

About (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid (PubChem CID 72849357) has the molecular formula C18H23FN2O3 and a molecular weight of 334.39 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
PubChem CID72849357
Molecular FormulaC18H23FN2O3
Molecular Weight334.39 g/mol
Exact Mass334.17
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(CC(=O)N2CCCCC2)C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C18H23FN2O3/c19-14-6-4-13(5-7-14)15-10-20(11-16(15)18(23)24)12-17(22)21-8-2-1-3-9-21/h4-7,15-16H,1-3,8-12H2,(H,23,24)/t15-,16+/m0/s1
InChIKeySBBAWKJJDPZVEU-JKSUJKDBSA-N
XLogP1.94
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.39
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(1S,2S)-1-carboxy-1-[4-(4-fluorophenyl)phenyl]-3-[(3S)-3-fluoropyrrolidin-1-yl]-3-oxopropan-2-aminium; 2,2,2-trifluoroacetate
CID 91895754
US10301286, Example 13
CID 138659994
(3S,4R)-1-(tert-butoxycarbonyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 2762094
(3R,4S)-rel-1-(tert-Butoxycarbonyl)-4-(2-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 44828612
(+-)-trans-N-Boc-4-phenylpyrrolidine-3-carboxylic acid
CID 45925968
(3S,4R)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 155387694
rac-(3R,4S)-1-acetyl-4-phenylpyrrolidine-3-carboxylic acid
CID 165907879
(3S*,4R*)-4-(4-fluorophenyl)-1-[(4-hydroxy-1-methylpiperidin-4-yl)carbonyl]pyrrolidine-3-carboxylic acid
CID 70709672
(3S*,4R*)-1-(2-azepan-1-yl-2-oxoethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70728879
(3S*,4R*)-4-phenyl-1-(3-piperidin-1-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 70743121
(3S*,4R*)-1-(azepan-1-ylacetyl)-4-phenylpyrrolidine-3-carboxylic acid
CID 70746533
(3S*,4R*)-1-(cyclobutylmethyl)-4-(4-fluorophenyl)pyrrolidine-3-carboxylic acid
CID 70753136

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid (CID 72849357) is (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(CC(=O)N2CCCCC2)C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SBBAWKJJDPZVEU-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H23FN2O3/c19-14-6-4-13(5-7-14)15-10-20(11-16(15)18(23)24)12-17(22)21-8-2-1-3-9-21/h4-7,15-16H,1-3,8-12H2,(H,23,24)/t15-,16+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 334.39 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(2-oxo-2-piperidin-1-ylethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72849357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).