1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid

C16H20FNO3S — CID 122083841

IUPAC1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C16H20FNO3S/c1-11-2-3-12(16(20)21)10-18(11)15(19)8-9-22-14-6-4-13(17)5-7-14/h4-7,11-12H,2-3,8-10H2,1H3,(H,20,21)
InChIKeyPCEUUFZFUSVULS-UHFFFAOYSA-N
MW325.40 g/mol
LogP3.02
Rot. Bonds5

About 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid

1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122083841) has the molecular formula C16H20FNO3S and a molecular weight of 325.40 g/mol. Its IUPAC name is 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122083841
Molecular FormulaC16H20FNO3S
Molecular Weight325.40 g/mol
Exact Mass325.11
IUPAC Name1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)CCSc1ccc(F)cc1
InChIInChI=1S/C16H20FNO3S/c1-11-2-3-12(16(20)21)10-18(11)15(19)8-9-22-14-6-4-13(17)5-7-14/h4-7,11-12H,2-3,8-10H2,1H3,(H,20,21)
InChIKeyPCEUUFZFUSVULS-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

(3R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylic acid
CID 81126736
(2S,4R)-1-[3-(4-fluorophenyl)sulfanylpropanoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63841630
1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113095
1-[3-(4-methoxyphenoxy)propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122083922
1-[2-(2,5-dimethylphenyl)sulfanylacetyl]-6-methylpiperidine-3-carboxylic acid
CID 122084023
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
4-[[2-(4-fluorophenyl)sulfanylethylamino]methyl]cyclohexane-1-carboxylic acid
CID 79529800
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083685
6-methyl-1-(3-naphthalen-2-ylpropanoyl)piperidine-3-carboxylic acid
CID 122113865
ethyl 1-[3-(4-fluorophenyl)sulfanylpropanoyl]piperidine-3-carboxylate
CID 102603469
6-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122083544
1-[3-[(2-fluorophenyl)sulfonylamino]propanoyl]-6-methylpiperidine-3-carboxylic acid
CID 122114437

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid (CID 122083841) is 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)CCSc1ccc(F)cc1.
What is the InChIKey of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is PCEUUFZFUSVULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO3S/c1-11-2-3-12(16(20)21)10-18(11)15(19)8-9-22-14-6-4-13(17)5-7-14/h4-7,11-12H,2-3,8-10H2,1H3,(H,20,21).
What are the key properties of 1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid?
1-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-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-[3-(4-fluorophenyl)sulfanylpropanoyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122083841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).