1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid

C15H18FNO3S — CID 43239660

IUPAC1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CCSc2ccc(F)cc2)C1
InChIInChI=1S/C15H18FNO3S/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)
InChIKeyVAXIDONUFHKNMO-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.63
Rot. Bonds5

About 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid

1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid (PubChem CID 43239660) has the molecular formula C15H18FNO3S and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
PubChem CID43239660
Molecular FormulaC15H18FNO3S
Molecular Weight311.38 g/mol
Exact Mass311.10
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CCSc2ccc(F)cc2)C1
InChIInChI=1S/C15H18FNO3S/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20)
InChIKeyVAXIDONUFHKNMO-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
1-[2-(4-Fluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 25732686
1-[(3S)-3-(4-fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 134373673
1-[3-(4-Fluorophenyl)sulfinylpyrrolidine-1-carbonyl]piperidine-3-carboxylic acid
CID 134373763
1-[2-(4-Fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
CID 141014181
2-[1-[2-(3,5-Difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 141033579
1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidine-3-carboxylic acid
CID 153726904
2-[1-[2-(2,5-Difluorophenyl)sulfanylethyl]piperidin-3-yl]acetic acid
CID 153771222
Ethyl 1-{2-[(4-fluorophenyl)methylthio]acetyl}piperidine-3-carboxylate
CID 6459509
ethyl (3R)-1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate
CID 8053857
ethyl (3S)-1-[2-[(4-fluorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylate
CID 8053858
1-[2-(3,4-Difluorophenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 35621845

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid (CID 43239660) is 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)CCSc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
The InChIKey is VAXIDONUFHKNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3S/c16-12-3-5-13(6-4-12)21-9-7-14(18)17-8-1-2-11(10-17)15(19)20/h3-6,11H,1-2,7-10H2,(H,19,20).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid?
1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid has a molecular weight of 311.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 43239660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).