(3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid

C13H17NO3S — CID 169210717

IUPAC(3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid
SMILESC[C@H]1CC[C@@H](C(=O)O)CN1C(=O)Cc1cccs1
InChIInChI=1S/C13H17NO3S/c1-9-4-5-10(13(16)17)8-14(9)12(15)7-11-3-2-6-18-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyJWSDSVTVSOJSQA-VHSXEESVSA-N
MW267.35 g/mol
LogP2.00
Rot. Bonds3

About (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid

(3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid (PubChem CID 169210717) has the molecular formula C13H17NO3S and a molecular weight of 267.35 g/mol. Its IUPAC name is (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid
PubChem CID169210717
Molecular FormulaC13H17NO3S
Molecular Weight267.35 g/mol
Exact Mass267.09
IUPAC Name(3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid
SMILESC[C@H]1CC[C@@H](C(=O)O)CN1C(=O)Cc1cccs1
InChIInChI=1S/C13H17NO3S/c1-9-4-5-10(13(16)17)8-14(9)12(15)7-11-3-2-6-18-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,16,17)/t9-,10+/m0/s1
InChIKeyJWSDSVTVSOJSQA-VHSXEESVSA-N
XLogP2.00
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid?
The IUPAC name of (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid (CID 169210717) is (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid is C[C@H]1CC[C@@H](C(=O)O)CN1C(=O)Cc1cccs1.
What is the InChIKey of (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid?
The InChIKey is JWSDSVTVSOJSQA-VHSXEESVSA-N. The full InChI is InChI=1S/C13H17NO3S/c1-9-4-5-10(13(16)17)8-14(9)12(15)7-11-3-2-6-18-11/h2-3,6,9-10H,4-5,7-8H2,1H3,(H,16,17)/t9-,10+/m0/s1.
What are the key properties of (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid?
(3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid has a molecular weight of 267.35 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6S)-6-methyl-1-(2-thiophen-2-ylacetyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 169210717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).