1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid

C16H21NO2S — CID 83967233

IUPAC1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
SMILESC=CCSCc1ccc(N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO2S/c1-2-10-20-12-13-5-7-15(8-6-13)17-9-3-4-14(11-17)16(18)19/h2,5-8,14H,1,3-4,9-12H2,(H,18,19)
InChIKeyBVERLFFNYWMDMY-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.41
Rot. Bonds6

About 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid

1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid (PubChem CID 83967233) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
PubChem CID83967233
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
SMILESC=CCSCc1ccc(N2CCCC(C(=O)O)C2)cc1
InChIInChI=1S/C16H21NO2S/c1-2-10-20-12-13-5-7-15(8-6-13)17-9-3-4-14(11-17)16(18)19/h2,5-8,14H,1,3-4,9-12H2,(H,18,19)
InChIKeyBVERLFFNYWMDMY-UHFFFAOYSA-N
XLogP3.41
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[4-(prop-2-enylsulfanylmethyl)phenyl]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

1-[4-(methylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid
CID 83967234
1-(4-formylphenyl)piperidine-3-carboxylic acid
CID 83972018
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
1-[4-(2-aminoacetyl)phenyl]piperidine-3-carboxylic acid
CID 83971736
1-[4-(aminomethyl)phenyl]piperidine-3-carboxamide
CID 43188147
1-(4-propan-2-ylsulfonylphenyl)piperidine-3-carboxylic acid
CID 45156917
1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 53216073
1-(2-oxo-1-prop-2-enylquinolin-6-yl)piperidine-3-carboxylic acid
CID 117099763
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821
(3R)-1-pyridazin-4-ylpiperidine-3-carboxylic acid
CID 124676115
1-[4-(ethylsulfamoyl)phenyl]piperidine-3-carboxylic acid
CID 43453928
1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530

Frequently Asked Questions

What is the IUPAC name of 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid (CID 83967233) is 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid is C=CCSCc1ccc(N2CCCC(C(=O)O)C2)cc1.
What is the InChIKey of 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid?
The InChIKey is BVERLFFNYWMDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-2-10-20-12-13-5-7-15(8-6-13)17-9-3-4-14(11-17)16(18)19/h2,5-8,14H,1,3-4,9-12H2,(H,18,19).
What are the key properties of 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid?
1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid has a molecular weight of 291.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(prop-2-enylsulfanylmethyl)phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 83967233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).