(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid

C18H18FNO3S — CID 95291437

IUPAC(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)[C@H]1c1cccs1
InChIInChI=1S/C18H18FNO3S/c19-13-4-1-3-12(11-13)8-9-20-16(21)7-6-14(18(22)23)17(20)15-5-2-10-24-15/h1-5,10-11,14,17H,6-9H2,(H,22,23)/t14-,17+/m0/s1
InChIKeyJYZJUHQWJZQOBN-WMLDXEAASA-N
MW347.41 g/mol
LogP3.49
Rot. Bonds5

About (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid

(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid (PubChem CID 95291437) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
PubChem CID95291437
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)[C@H]1c1cccs1
InChIInChI=1S/C18H18FNO3S/c19-13-4-1-3-12(11-13)8-9-20-16(21)7-6-14(18(22)23)17(20)15-5-2-10-24-15/h1-5,10-11,14,17H,6-9H2,(H,22,23)/t14-,17+/m0/s1
InChIKeyJYZJUHQWJZQOBN-WMLDXEAASA-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

(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95318032
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291557
(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95314645
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(2S,3S)-2-(3-cyanophenyl)-6-oxo-1-(2-phenylethyl)piperidine-3-carboxylic acid
CID 95276730
(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
(4aR,8aS)-1-[2-(3-fluorophenyl)ethyl]-6-(furan-2-carbonyl)-4,4a,5,7,8,8a-hexahydro-3H-1,6-naphthyridin-2-one
CID 42471535
(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95341601
1-butyl-N-[2-(3-fluorophenyl)ethyl]-2-(2-methoxyphenyl)-6-oxopiperidine-3-carboxamide
CID 24517524

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid (CID 95291437) is (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid is O=C(O)[C@H]1CCC(=O)N(CCc2cccc(F)c2)[C@H]1c1cccs1.
What is the InChIKey of (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The InChIKey is JYZJUHQWJZQOBN-WMLDXEAASA-N. The full InChI is InChI=1S/C18H18FNO3S/c19-13-4-1-3-12(11-13)8-9-20-16(21)7-6-14(18(22)23)17(20)15-5-2-10-24-15/h1-5,10-11,14,17H,6-9H2,(H,22,23)/t14-,17+/m0/s1.
What are the key properties of (2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid?
(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-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)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 95291437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).