(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid

C17H18N2O3S — CID 95318032

IUPAC(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N(CCc2cccnc2)[C@H]1c1cccs1
InChIInChI=1S/C17H18N2O3S/c20-15-6-5-13(17(21)22)16(14-4-2-10-23-14)19(15)9-7-12-3-1-8-18-11-12/h1-4,8,10-11,13,16H,5-7,9H2,(H,21,22)/t13-,16-/m1/s1
InChIKeyMUASYQOTNGISCH-CZUORRHYSA-N
MW330.41 g/mol
LogP2.75
Rot. Bonds5

About (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid

(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid (PubChem CID 95318032) has the molecular formula C17H18N2O3S and a molecular weight of 330.41 g/mol. Its IUPAC name is (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
PubChem CID95318032
Molecular FormulaC17H18N2O3S
Molecular Weight330.41 g/mol
Exact Mass330.10
IUPAC Name(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N(CCc2cccnc2)[C@H]1c1cccs1
InChIInChI=1S/C17H18N2O3S/c20-15-6-5-13(17(21)22)16(14-4-2-10-23-14)19(15)9-7-12-3-1-8-18-11-12/h1-4,8,10-11,13,16H,5-7,9H2,(H,21,22)/t13-,16-/m1/s1
InChIKeyMUASYQOTNGISCH-CZUORRHYSA-N
XLogP2.75
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291437
(2R,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(2-pyridin-3-ylethyl)piperidine-3-carboxylic acid
CID 95763670
(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291481
(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,3S)-2-(1-methylpyrazol-4-yl)-5-oxo-1-(2-pyridin-3-ylethyl)pyrrolidine-3-carboxylic acid
CID 95763675
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(2R,3S)-2-(3-fluorophenyl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95291425
3-pyridin-3-ylpropyl 1-(4-methylphenyl)-5-oxo-2-thiophen-2-ylpyrrolidine-3-carboxylate
CID 55333435
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 95291535

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid (CID 95318032) is (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N(CCc2cccnc2)[C@H]1c1cccs1.
What is the InChIKey of (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The InChIKey is MUASYQOTNGISCH-CZUORRHYSA-N. The full InChI is InChI=1S/C17H18N2O3S/c20-15-6-5-13(17(21)22)16(14-4-2-10-23-14)19(15)9-7-12-3-1-8-18-11-12/h1-4,8,10-11,13,16H,5-7,9H2,(H,21,22)/t13-,16-/m1/s1.
What are the key properties of (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid?
(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid has a molecular weight of 330.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 95318032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).