4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid

C17H23NO4S — CID 119251292

IUPAC4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)N2CCC(O)(C(=O)O)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-12(2)13-3-5-14(6-4-13)23-11-15(19)18-9-7-17(22,8-10-18)16(20)21/h3-6,12,22H,7-11H2,1-2H3,(H,20,21)
InChIKeyVMQULMJDNKFPFL-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.34
Rot. Bonds5

About 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid

4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid (PubChem CID 119251292) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
PubChem CID119251292
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
SMILESCC(C)c1ccc(SCC(=O)N2CCC(O)(C(=O)O)CC2)cc1
InChIInChI=1S/C17H23NO4S/c1-12(2)13-3-5-14(6-4-13)23-11-15(19)18-9-7-17(22,8-10-18)16(20)21/h3-6,12,22H,7-11H2,1-2H3,(H,20,21)
InChIKeyVMQULMJDNKFPFL-UHFFFAOYSA-N
XLogP2.34
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The IUPAC name of 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid (CID 119251292) is 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid is CC(C)c1ccc(SCC(=O)N2CCC(O)(C(=O)O)CC2)cc1.
What is the InChIKey of 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
The InChIKey is VMQULMJDNKFPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12(2)13-3-5-14(6-4-13)23-11-15(19)18-9-7-17(22,8-10-18)16(20)21/h3-6,12,22H,7-11H2,1-2H3,(H,20,21).
What are the key properties of 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid?
4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 119251292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).