1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid

C15H25NO3S — CID 62720618

IUPAC1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCC1CCCC(SCC(=O)N2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C15H25NO3S/c1-11-3-2-4-13(9-11)20-10-14(17)16-7-5-12(6-8-16)15(18)19/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyGKJXVODJGAIDNN-UHFFFAOYSA-N
MW299.44 g/mol
LogP2.62
Rot. Bonds4

About 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid

1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 62720618) has the molecular formula C15H25NO3S and a molecular weight of 299.44 g/mol. Its IUPAC name is 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID62720618
Molecular FormulaC15H25NO3S
Molecular Weight299.44 g/mol
Exact Mass299.16
IUPAC Name1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCC1CCCC(SCC(=O)N2CCC(C(=O)O)CC2)C1
InChIInChI=1S/C15H25NO3S/c1-11-3-2-4-13(9-11)20-10-14(17)16-7-5-12(6-8-16)15(18)19/h11-13H,2-10H2,1H3,(H,18,19)
InChIKeyGKJXVODJGAIDNN-UHFFFAOYSA-N
XLogP2.62
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.44
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 62720618) is 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid is CC1CCCC(SCC(=O)N2CCC(C(=O)O)CC2)C1.
What is the InChIKey of 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is GKJXVODJGAIDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3S/c1-11-3-2-4-13(9-11)20-10-14(17)16-7-5-12(6-8-16)15(18)19/h11-13H,2-10H2,1H3,(H,18,19).
What are the key properties of 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid?
1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 299.44 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylcyclohexyl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 62720618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).