(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid

C15H17N3O3S — CID 95321612

IUPAC(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
SMILESCn1cc([C@@H]2[C@H](C(=O)O)CCC(=O)N2Cc2ccsc2)cn1
InChIInChI=1S/C15H17N3O3S/c1-17-8-11(6-16-17)14-12(15(20)21)2-3-13(19)18(14)7-10-4-5-22-9-10/h4-6,8-9,12,14H,2-3,7H2,1H3,(H,20,21)/t12-,14-/m1/s1
InChIKeyURLKSZMOKSFRHK-TZMCWYRMSA-N
MW319.39 g/mol
LogP2.05
Rot. Bonds4

About (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid

(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid (PubChem CID 95321612) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
PubChem CID95321612
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
SMILESCn1cc([C@@H]2[C@H](C(=O)O)CCC(=O)N2Cc2ccsc2)cn1
InChIInChI=1S/C15H17N3O3S/c1-17-8-11(6-16-17)14-12(15(20)21)2-3-13(19)18(14)7-10-4-5-22-9-10/h4-6,8-9,12,14H,2-3,7H2,1H3,(H,20,21)/t12-,14-/m1/s1
InChIKeyURLKSZMOKSFRHK-TZMCWYRMSA-N
XLogP2.05
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-2-(1-tert-butylpyrazol-4-yl)-5-oxo-1-(thiophen-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 95763684
(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 95291535
(2S,3S)-N,1-dimethyl-2-(1-methylpyrazol-4-yl)-6-oxo-N-(thiophen-3-ylmethyl)piperidine-3-carboxamide
CID 95769919
(2S,3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291470
(2R,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(2-pyridin-3-ylethyl)piperidine-3-carboxylic acid
CID 95763670
(2R,3R)-2-(4-fluoro-2-methylphenyl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95341601
(2S,3R)-1-[2-(3-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291524
(2R,3R)-1-[2-(2-fluorophenyl)ethyl]-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291497
(2S,3S)-1-(3-cyclopentyloxypropyl)-2-(1-methylpyrazol-4-yl)-6-oxopiperidine-3-carboxylic acid
CID 95291380
(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid
CID 95291466
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(2S,3S)-1-benzyl-6-oxo-2-(4-propan-2-ylphenyl)piperidine-3-carboxylic acid
CID 40800623

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid (CID 95321612) is (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid is Cn1cc([C@@H]2[C@H](C(=O)O)CCC(=O)N2Cc2ccsc2)cn1.
What is the InChIKey of (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid?
The InChIKey is URLKSZMOKSFRHK-TZMCWYRMSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-17-8-11(6-16-17)14-12(15(20)21)2-3-13(19)18(14)7-10-4-5-22-9-10/h4-6,8-9,12,14H,2-3,7H2,1H3,(H,20,21)/t12-,14-/m1/s1.
What are the key properties of (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid?
(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid has a molecular weight of 319.39 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 95321612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).