(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid

C18H18FNO3S — CID 95341601

IUPAC(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1[C@H](C(=O)O)CCC(=O)N1Cc1ccsc1
InChIInChI=1S/C18H18FNO3S/c1-11-8-13(19)2-3-14(11)17-15(18(22)23)4-5-16(21)20(17)9-12-6-7-24-10-12/h2-3,6-8,10,15,17H,4-5,9H2,1H3,(H,22,23)/t15-,17+/m1/s1
InChIKeyQGKAVKUDQRSEQY-WBVHZDCISA-N
MW347.41 g/mol
LogP3.76
Rot. Bonds4

About (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid

(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid (PubChem CID 95341601) has the molecular formula C18H18FNO3S and a molecular weight of 347.41 g/mol. Its IUPAC name is (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
PubChem CID95341601
Molecular FormulaC18H18FNO3S
Molecular Weight347.41 g/mol
Exact Mass347.10
IUPAC Name(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
SMILESCc1cc(F)ccc1[C@H]1[C@H](C(=O)O)CCC(=O)N1Cc1ccsc1
InChIInChI=1S/C18H18FNO3S/c1-11-8-13(19)2-3-14(11)17-15(18(22)23)4-5-16(21)20(17)9-12-6-7-24-10-12/h2-3,6-8,10,15,17H,4-5,9H2,1H3,(H,22,23)/t15-,17+/m1/s1
InChIKeyQGKAVKUDQRSEQY-WBVHZDCISA-N
XLogP3.76
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95321612
(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291437
(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 95763684
cis-(1R,2S)-2-(4-fluoro-2-methylphenyl)cyclopropane-1-carboxylic acid
CID 94361039
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
(2S,3R)-2-(3-fluorophenyl)-1-(3-methoxypropyl)-6-oxopiperidine-3-carboxylic acid
CID 95291406
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(2S,3R)-2-(2-methylphenyl)-1-(2-morpholin-4-ylethyl)-6-oxopiperidine-3-carboxylic acid
CID 95291759
(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid
CID 40800623
(2R,3R)-2-(2,4-dimethoxyphenyl)-1-ethyl-6-oxopiperidine-3-carboxylic acid
CID 16762508
(2S,3R)-2-(2,4-dichlorophenyl)-1-[(2S)-2-hydroxypropyl]-6-oxopiperidine-3-carboxylic acid
CID 95307475

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid (CID 95341601) is (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid is Cc1cc(F)ccc1[C@H]1[C@H](C(=O)O)CCC(=O)N1Cc1ccsc1.
What is the InChIKey of (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid?
The InChIKey is QGKAVKUDQRSEQY-WBVHZDCISA-N. The full InChI is InChI=1S/C18H18FNO3S/c1-11-8-13(19)2-3-14(11)17-15(18(22)23)4-5-16(21)20(17)9-12-6-7-24-10-12/h2-3,6-8,10,15,17H,4-5,9H2,1H3,(H,22,23)/t15-,17+/m1/s1.
What are the key properties of (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid?
(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid has a molecular weight of 347.41 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95341601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).