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

C16H20FNO3S — CID 53216073

IUPAC1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CCSCc2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S/c17-14-5-3-12(4-6-14)11-22-9-7-15(19)18-8-1-2-13(10-18)16(20)21/h3-6,13H,1-2,7-11H2,(H,20,21)
InChIKeyKATKOODGZCAAGH-UHFFFAOYSA-N
MW325.40 g/mol
LogP2.77
Rot. Bonds6

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

1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid (PubChem CID 53216073) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
PubChem CID53216073
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
SMILESO=C(O)C1CCCN(C(=O)CCSCc2ccc(F)cc2)C1
InChIInChI=1S/C16H20FNO3S/c17-14-5-3-12(4-6-14)11-22-9-7-15(19)18-8-1-2-13(10-18)16(20)21/h3-6,13H,1-2,7-11H2,(H,20,21)
InChIKeyKATKOODGZCAAGH-UHFFFAOYSA-N
XLogP2.77
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
3-benzylsulfanyl-1-[3-(pyridine-2-carbonyl)piperidin-1-yl]propan-1-one
CID 91831465
1-[4-(3-carboxypiperidin-1-yl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 57094658
(3S)-1-[3-(2,5-difluorophenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173536
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
(3S)-1-[(E)-4-(4-fluorophenyl)but-3-enoyl]piperidine-3-carboxylic acid
CID 119173682
1-(4-ethoxypiperidin-1-yl)-3-[(4-fluorophenyl)methylsulfanyl]propan-1-one
CID 50971180
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
(3S)-1-[(4-fluorophenyl)methyl-methylcarbamoyl]piperidine-3-carboxylic acid
CID 81117692
(3S)-1-[3-(4-bromophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 119174244
(3R)-1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidine-3-carboxylic acid
CID 124576632

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid (CID 53216073) is 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid is O=C(O)C1CCCN(C(=O)CCSCc2ccc(F)cc2)C1.
What is the InChIKey of 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid?
The InChIKey is KATKOODGZCAAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c17-14-5-3-12(4-6-14)11-22-9-7-15(19)18-8-1-2-13(10-18)16(20)21/h3-6,13H,1-2,7-11H2,(H,20,21).
What are the key properties of 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid?
1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid has a molecular weight of 325.40 g/mol, XLogP of 2.77, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 53216073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).