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

C16H19N3O3S — CID 95291557

IUPAC(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N(CCCn2cccn2)[C@H]1c1cccs1
InChIInChI=1S/C16H19N3O3S/c20-14-6-5-12(16(21)22)15(13-4-1-11-23-13)19(14)10-3-9-18-8-2-7-17-18/h1-2,4,7-8,11-12,15H,3,5-6,9-10H2,(H,21,22)/t12-,15-/m1/s1
InChIKeyUCDCWQKKMBTRBH-IUODEOHRSA-N
MW333.41 g/mol
LogP2.40
Rot. Bonds6

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

(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid (PubChem CID 95291557) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
PubChem CID95291557
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCC(=O)N(CCCn2cccn2)[C@H]1c1cccs1
InChIInChI=1S/C16H19N3O3S/c20-14-6-5-12(16(21)22)15(13-4-1-11-23-13)19(14)10-3-9-18-8-2-7-17-18/h1-2,4,7-8,11-12,15H,3,5-6,9-10H2,(H,21,22)/t12-,15-/m1/s1
InChIKeyUCDCWQKKMBTRBH-IUODEOHRSA-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
(2S,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-3-ylpiperidine-3-carboxylic acid
CID 95291466
(2R,3R)-2-(2-methylphenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291505
(2S,3S)-2-(3-fluorophenyl)-6-oxo-1-(3-pyrazol-1-ylpropyl)piperidine-3-carboxylic acid
CID 95291456
(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291481
(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95318032
(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291437
(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95314645
(2R,3S)-1-(3-imidazol-1-ylpropyl)-6-oxo-2-phenylpiperidine-3-carboxylic acid
CID 95311627
(2S,3R)-N,N-diethyl-1-methyl-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738826
(2R,3R)-N-(1-ethylpyrazol-3-yl)-1-methyl-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738812
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid (CID 95291557) is (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid is O=C(O)[C@@H]1CCC(=O)N(CCCn2cccn2)[C@H]1c1cccs1.
What is the InChIKey of (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The InChIKey is UCDCWQKKMBTRBH-IUODEOHRSA-N. The full InChI is InChI=1S/C16H19N3O3S/c20-14-6-5-12(16(21)22)15(13-4-1-11-23-13)19(14)10-3-9-18-8-2-7-17-18/h1-2,4,7-8,11-12,15H,3,5-6,9-10H2,(H,21,22)/t12-,15-/m1/s1.
What are the key properties of (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid?
(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-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 (2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 95291557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).