(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid

C15H21NO3S — CID 95291481

IUPAC(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1cccs1
InChIInChI=1S/C15H21NO3S/c1-10(2)7-8-16-13(17)6-5-11(15(18)19)14(16)12-4-3-9-20-12/h3-4,9-11,14H,5-8H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyYYFLSWRDGJLSJW-FZMZJTMJSA-N
MW295.40 g/mol
LogP3.16
Rot. Bonds5

About (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid

(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid (PubChem CID 95291481) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
PubChem CID95291481
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
SMILESCC(C)CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1cccs1
InChIInChI=1S/C15H21NO3S/c1-10(2)7-8-16-13(17)6-5-11(15(18)19)14(16)12-4-3-9-20-12/h3-4,9-11,14H,5-8H2,1-2H3,(H,18,19)/t11-,14-/m0/s1
InChIKeyYYFLSWRDGJLSJW-FZMZJTMJSA-N
XLogP3.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-6-oxo-1-(3-pyrazol-1-ylpropyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291557
(2R,3S)-1-[2-(3-fluorophenyl)ethyl]-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95291437
(2R,3R)-6-oxo-1-(2-pyridin-3-ylethyl)-2-thiophen-2-ylpiperidine-3-carboxylic acid
CID 95318032
(2S,3S)-2-(5-methylthiophen-2-yl)-6-oxo-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95314645
(2R,3R)-1-methyl-N-(2-methylpropyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738303
(2S,3S)-1-methyl-N-(2-methylpropyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738302
(2S,3R)-N,N-diethyl-1-methyl-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738826
(5R,6R)-5-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one
CID 124853509
(2S,3R)-6-oxo-2-thiophen-3-yl-1-(2-thiophen-2-ylethyl)piperidine-3-carboxylic acid
CID 95763653
(2R,3S)-N-cyclopropyl-1-methyl-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 95738837
(5R,6S)-5-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-1-methyl-6-thiophen-2-ylpiperidin-2-one
CID 96513209
N-(cyclopentylmethyl)-1-methyl-6-oxo-2-thiophen-2-ylpiperidine-3-carboxamide
CID 71687695

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid (CID 95291481) is (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid is CC(C)CCN1C(=O)CC[C@H](C(=O)O)[C@H]1c1cccs1.
What is the InChIKey of (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid?
The InChIKey is YYFLSWRDGJLSJW-FZMZJTMJSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-10(2)7-8-16-13(17)6-5-11(15(18)19)14(16)12-4-3-9-20-12/h3-4,9-11,14H,5-8H2,1-2H3,(H,18,19)/t11-,14-/m0/s1.
What are the key properties of (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid?
(2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid has a molecular weight of 295.40 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-(3-methylbutyl)-6-oxo-2-thiophen-2-ylpiperidine-3-carboxylic acid is sourced from PubChem (CID 95291481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).