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

C15H18ClNO3S — CID 104595208

IUPAC1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)CSc1ccccc1Cl
InChIInChI=1S/C15H18ClNO3S/c1-15(14(19)20)8-4-5-9-17(15)13(18)10-21-12-7-3-2-6-11(12)16/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyJQSXQYODPDXVEK-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.29
Rot. Bonds4

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

1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104595208) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104595208
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1C(=O)CSc1ccccc1Cl
InChIInChI=1S/C15H18ClNO3S/c1-15(14(19)20)8-4-5-9-17(15)13(18)10-21-12-7-3-2-6-11(12)16/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20)
InChIKeyJQSXQYODPDXVEK-UHFFFAOYSA-N
XLogP3.29
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 ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chlorophenyl)acetyl]-2-methylpiperidine-2-carboxylic acid
CID 104595397
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
1-(2-anilinoacetyl)-2-methylpiperidine-2-carboxylic acid
CID 104597298
2-methyl-1-(5-oxo-5-phenylpentanoyl)piperidine-2-carboxylic acid
CID 91839356
1-(3-amino-2-phenylpropanoyl)-2-methylpiperidine-2-carboxylic acid
CID 104597324
2-methyl-1-(3-phenylprop-2-ynoyl)piperidine-2-carboxylic acid
CID 104595377
1-(2,3-dihydroindole-1-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104597842
1-[(2,6-dichlorophenyl)carbamoyl]-2-methylpyrrolidine-2-carboxylic acid
CID 65499998
1-(1,3-dihydroisoindole-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104598178
2-methyl-1-[2-(5-methylfuran-2-yl)acetyl]piperidine-2-carboxylic acid
CID 115270705
2-methyl-1-[3-(propan-2-ylamino)propanoyl]piperidine-2-carboxylic acid
CID 113430915
1-[(2-chloro-4-methylphenyl)carbamoyl]-2-methylpiperidine-2-carboxylic acid
CID 104597878

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid (CID 104595208) is 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1C(=O)CSc1ccccc1Cl.
What is the InChIKey of 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is JQSXQYODPDXVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-15(14(19)20)8-4-5-9-17(15)13(18)10-21-12-7-3-2-6-11(12)16/h2-3,6-7H,4-5,8-10H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid?
1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 327.83 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chlorophenyl)sulfanylacetyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104595208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).