4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid

C17H23NO2S — CID 107133706

IUPAC4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(CC2CCSC2)CC1
InChIInChI=1S/C17H23NO2S/c19-16(20)17(15-4-2-1-3-5-15)7-9-18(10-8-17)12-14-6-11-21-13-14/h1-5,14H,6-13H2,(H,19,20)
InChIKeyVICNWILQCGSKKA-UHFFFAOYSA-N
MW305.44 g/mol
LogP2.86
Rot. Bonds4

About 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid

4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid (PubChem CID 107133706) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid
PubChem CID107133706
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Name4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid
SMILESO=C(O)C1(c2ccccc2)CCN(CC2CCSC2)CC1
InChIInChI=1S/C17H23NO2S/c19-16(20)17(15-4-2-1-3-5-15)7-9-18(10-8-17)12-14-6-11-21-13-14/h1-5,14H,6-13H2,(H,19,20)
InChIKeyVICNWILQCGSKKA-UHFFFAOYSA-N
XLogP2.86
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid (CID 107133706) is 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid is O=C(O)C1(c2ccccc2)CCN(CC2CCSC2)CC1.
What is the InChIKey of 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid?
The InChIKey is VICNWILQCGSKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c19-16(20)17(15-4-2-1-3-5-15)7-9-18(10-8-17)12-14-6-11-21-13-14/h1-5,14H,6-13H2,(H,19,20).
What are the key properties of 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid?
4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid has a molecular weight of 305.44 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyl-1-(thiolan-3-ylmethyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 107133706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).