(3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid

C12H15NO3S — CID 10198935

IUPAC(3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C12H15NO3S/c14-11(7-10-4-2-6-17-10)13-5-1-3-9(8-13)12(15)16/h2,4,6,9H,1,3,5,7-8H2,(H,15,16)/t9-/m0/s1
InChIKeyOHKMRQGBHSMNBE-VIFPVBQESA-N
MW253.32 g/mol
LogP1.61
Rot. Bonds3

About (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid

(3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid (PubChem CID 10198935) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid
PubChem CID10198935
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name(3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)Cc2cccs2)C1
InChIInChI=1S/C12H15NO3S/c14-11(7-10-4-2-6-17-10)13-5-1-3-9(8-13)12(15)16/h2,4,6,9H,1,3,5,7-8H2,(H,15,16)/t9-/m0/s1
InChIKeyOHKMRQGBHSMNBE-VIFPVBQESA-N
XLogP1.61
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid (CID 10198935) is (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)Cc2cccs2)C1.
What is the InChIKey of (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid?
The InChIKey is OHKMRQGBHSMNBE-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15NO3S/c14-11(7-10-4-2-6-17-10)13-5-1-3-9(8-13)12(15)16/h2,4,6,9H,1,3,5,7-8H2,(H,15,16)/t9-/m0/s1.
What are the key properties of (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid?
(3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid has a molecular weight of 253.32 g/mol, XLogP of 1.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 10198935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).