(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid

C16H19N3O3S — CID 95291466

IUPAC(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N(CCCn2cccn2)C1c1ccsc1
InChIInChI=1S/C16H19N3O3S/c20-14-4-3-13(16(21)22)15(12-5-10-23-11-12)19(14)9-2-8-18-7-1-6-17-18/h1,5-7,10-11,13,15H,2-4,8-9H2,(H,21,22)/t13-,15?/m1/s1
InChIKeyLKJASGQRHSXRMT-AFYYWNPRSA-N
MW333.41 g/mol
LogP2.40
Rot. Bonds6

About (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid

(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid (PubChem CID 95291466) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid
PubChem CID95291466
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N(CCCn2cccn2)C1c1ccsc1
InChIInChI=1S/C16H19N3O3S/c20-14-4-3-13(16(21)22)15(12-5-10-23-11-12)19(14)9-2-8-18-7-1-6-17-18/h1,5-7,10-11,13,15H,2-4,8-9H2,(H,21,22)/t13-,15?/m1/s1
InChIKeyLKJASGQRHSXRMT-AFYYWNPRSA-N
XLogP2.40
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-6-oxo-2-phenyl-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95301325
(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291557
(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291456
(2R,3R)-2-(2-methylphenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291505
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(2S,3R)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(thiophen-3-ylmethyl)piperidine-3-carboxylic acid
CID 95321612
(2R,3S)-2-(1-methylpyrazol-4-yl)-6-oxo-1-(3-phenylpropyl)piperidine-3-carboxylic acid
CID 95291535
(2R)-N-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpyrrolidine-1-carboxamide
CID 94030715
(2R,3S)-6-oxo-2-phenyl-1-(2-pyridin-2-ylethyl)piperidine-3-carboxylic acid
CID 95282069
1-methyl-6-oxo-2-phenyl-N-(3-pyrazol-1-ylpropyl)piperidine-3-carboxamide
CID 56730488
(2R,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7094966
(2S,3S)-1-butyl-6-oxo-2-phenylpiperidine-3-carboxylate
CID 7023522

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid (CID 95291466) is (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N(CCCn2cccn2)C1c1ccsc1.
What is the InChIKey of (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid?
The InChIKey is LKJASGQRHSXRMT-AFYYWNPRSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-14-4-3-13(16(21)22)15(12-5-10-23-11-12)19(14)9-2-8-18-7-1-6-17-18/h1,5-7,10-11,13,15H,2-4,8-9H2,(H,21,22)/t13-,15?/m1/s1.
What are the key properties of (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid?
(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid has a molecular weight of 333.41 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 95291466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).