(2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

C15H20N2O3S — CID 97391111

IUPAC(2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCC2)CCN1C(=O)c1cccs1
InChIInChI=1S/C15H20N2O3S/c18-14(13-4-3-9-21-13)17-8-5-11(10-12(17)15(19)20)16-6-1-2-7-16/h3-4,9,11-12H,1-2,5-8,10H2,(H,19,20)/t11-,12+/m1/s1
InChIKeyBQVFOFJCTIIIGL-NEPJUHHUSA-N
MW308.40 g/mol
LogP1.90
Rot. Bonds3

About (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid

(2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (PubChem CID 97391111) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
PubChem CID97391111
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCCC2)CCN1C(=O)c1cccs1
InChIInChI=1S/C15H20N2O3S/c18-14(13-4-3-9-21-13)17-8-5-11(10-12(17)15(19)20)16-6-1-2-7-16/h3-4,9,11-12H,1-2,5-8,10H2,(H,19,20)/t11-,12+/m1/s1
InChIKeyBQVFOFJCTIIIGL-NEPJUHHUSA-N
XLogP1.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-pyrrolidin-1-ylpyrrolidin-1-yl)-thiophen-2-ylmethanone
CID 62947421
1-[1-(thiophene-2-carbonyl)pyrrolidine-2-carbonyl]piperidine-3-carboxylic acid
CID 119167862
(2S,4S)-1-(3-methoxybenzoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 97415451
1-(3-phenylpropanoyl)-4-pyrrolidin-1-ylpiperidine-2-carboxylic acid
CID 131653797
(3-methyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-thiophen-2-ylmethanone
CID 78992376
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)thiophene-2-carboxamide
CID 113223630
(4-phenylpiperazin-1-yl)-[1-(thiophene-2-carbonyl)pyrrolidin-2-yl]methanone
CID 51148177
(2R,4R)-4-morpholin-4-yl-1-(thiophene-3-carbonyl)piperidine-2-carboxylic acid
CID 97468834
1-(thiophene-2-carbonyl)piperidine-4-carboxylic acid
CID 760311
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
2-[[1-(thiophene-2-carbonyl)piperidine-2-carbonyl]amino]propanoic acid
CID 119348963
1,4-diazepan-1-yl-[1-(thiophene-2-carbonyl)piperidin-2-yl]methanone
CID 119414809

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid (CID 97391111) is (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2CCCC2)CCN1C(=O)c1cccs1.
What is the InChIKey of (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is BQVFOFJCTIIIGL-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H20N2O3S/c18-14(13-4-3-9-21-13)17-8-5-11(10-12(17)15(19)20)16-6-1-2-7-16/h3-4,9,11-12H,1-2,5-8,10H2,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid?
(2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-pyrrolidin-1-yl-1-(thiophene-2-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 97391111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).