1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid

C15H18ClNO3S — CID 63133499

IUPAC1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO3S/c1-15(14(19)20)7-2-8-17(10-15)13(18)9-21-12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyCTZDGCQTKLHDOV-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.15
Rot. Bonds4

About 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid

1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 63133499) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID63133499
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(C(=O)CSc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO3S/c1-15(14(19)20)7-2-8-17(10-15)13(18)9-21-12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,20)
InChIKeyCTZDGCQTKLHDOV-UHFFFAOYSA-N
XLogP3.15
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.83
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-1-(2-pyridin-4-ylsulfanylacetyl)piperidine-3-carboxylic acid
CID 63134016
1-[2-(4-chlorophenoxy)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133874
1-(4-chlorobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 55167027
2-(4-chlorophenyl)sulfanyl-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95729013
(3R)-N-benzyl-3-methyl-1-(2-phenylsulfanylacetyl)piperidine-3-carboxamide
CID 93071245
4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119251292
1-(2-butylsulfanylacetyl)-3-methylpiperidine-3-carboxylic acid
CID 63134117
1-[2-(2,4-difluorophenyl)sulfanylacetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146582
2-(2,5-dichlorophenyl)sulfanyl-1-(3-hydroxy-3-methylpiperidin-1-yl)ethanone
CID 115875001
1-(4-hydroxy-4-methylazepan-1-yl)-2-(4-methylphenyl)sulfanylethanone
CID 107406374
3-methyl-1-(2,3,4-trifluorobenzoyl)piperidine-3-carboxylic acid
CID 79757244
1-(3-aminopiperidin-1-yl)-2-(4-chlorophenyl)sulfanylethanone
CID 119379820

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid (CID 63133499) is 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(C(=O)CSc2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is CTZDGCQTKLHDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-15(14(19)20)7-2-8-17(10-15)13(18)9-21-12-5-3-11(16)4-6-12/h3-6H,2,7-10H2,1H3,(H,19,20).
What are the key properties of 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid?
1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 327.83 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenyl)sulfanylacetyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63133499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).