(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid

C18H18FNO3S — CID 95291425

IUPAC(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N(CCc2cccs2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H18FNO3S/c19-13-4-1-3-12(11-13)17-15(18(22)23)6-7-16(21)20(17)9-8-14-5-2-10-24-14/h1-5,10-11,15,17H,6-9H2,(H,22,23)/t15-,17-/m0/s1
InChIKeyWFNDBOGQYVGOSS-RDJZCZTQSA-N
MW347.41 g/mol
LogP3.49
Rot. Bonds5

About (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid

(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid (PubChem CID 95291425) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
PubChem CID95291425
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N(CCc2cccs2)[C@H]1c1cccc(F)c1
InChIInChI=1S/C18H18FNO3S/c19-13-4-1-3-12(11-13)17-15(18(22)23)6-7-16(21)20(17)9-8-14-5-2-10-24-14/h1-5,10-11,15,17H,6-9H2,(H,22,23)/t15-,17-/m0/s1
InChIKeyWFNDBOGQYVGOSS-RDJZCZTQSA-N
XLogP3.49
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291437
(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95314645
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291456
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
2-(3-fluorophenyl)-1-methyl-5-oxo-N-(thiophen-2-ylmethyl)pyrrolidine-3-carboxamide
CID 71689628
2-(3-fluorophenyl)-1-(2-methoxyethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 56827365
(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 95276730
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
(2R,3R)-3-(3-fluorophenyl)-N,4-dimethyl-5-oxo-N-(thiophen-2-ylmethyl)morpholine-2-carboxamide
CID 95739886
(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291481

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid (CID 95291425) is (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCC(=O)N(CCc2cccs2)[C@H]1c1cccc(F)c1.
What is the InChIKey of (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
The InChIKey is WFNDBOGQYVGOSS-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-13-4-1-3-12(11-13)17-15(18(22)23)6-7-16(21)20(17)9-8-14-5-2-10-24-14/h1-5,10-11,15,17H,6-9H2,(H,22,23)/t15-,17-/m0/s1.
What are the key properties of (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid?
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95291425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).