1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid

C16H20FNO3S — CID 141014181

IUPAC1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
SMILESCCC(Sc1ccc(F)cc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20FNO3S/c1-2-14(22-13-5-3-12(17)4-6-13)15(19)18-9-7-11(8-10-18)16(20)21/h3-6,11,14H,2,7-10H2,1H3,(H,20,21)
InChIKeyPEOFKNKOECBCFK-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.02
Rot. Bonds5

About 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid

1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid (PubChem CID 141014181) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
PubChem CID141014181
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid
SMILESCCC(Sc1ccc(F)cc1)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C16H20FNO3S/c1-2-14(22-13-5-3-12(17)4-6-13)15(19)18-9-7-11(8-10-18)16(20)21/h3-6,11,14H,2,7-10H2,1H3,(H,20,21)
InChIKeyPEOFKNKOECBCFK-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.40
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119411280
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-phenylsulfanylbutan-1-one
CID 119637132
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one
CID 119485210
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-phenylsulfanylbutan-1-one;hydrochloride
CID 119485209
1-[2-(2-fluorophenoxy)butanoyl]piperidine-4-carboxylic acid
CID 119166431
(3S,4S)-4-methyl-1-(2-phenylsulfanylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120952944
1-[4-(aminomethyl)piperidin-1-yl]-2-(4-fluorophenyl)sulfanyl-2-phenylethanone;hydrochloride
CID 119423291
2-(4-chlorophenyl)sulfanyl-1-(3-methylpiperidin-1-yl)butan-1-one
CID 132760366
(2S)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]-2-phenylsulfanylbutanamide
CID 95621085
1-[2-(4-fluoro-N-methylanilino)acetyl]piperidine-4-carboxylic acid
CID 62657443
1-(2-methylpentanoyl)piperidine-4-carboxylic acid
CID 43209769
1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751496

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid (CID 141014181) is 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid is CCC(Sc1ccc(F)cc1)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid?
The InChIKey is PEOFKNKOECBCFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-2-14(22-13-5-3-12(17)4-6-13)15(19)18-9-7-11(8-10-18)16(20)21/h3-6,11,14H,2,7-10H2,1H3,(H,20,21).
What are the key properties of 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid?
1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid has a molecular weight of 325.40 g/mol, XLogP of 3.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)sulfanylbutanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 141014181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).