1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid

C15H18ClNO3S — CID 122119308

IUPAC1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CSc2ccccc2Cl)C1
InChIInChI=1S/C15H18ClNO3S/c1-10-6-11(15(19)20)8-17(7-10)14(18)9-21-13-5-3-2-4-12(13)16/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyAXKIKFCPHRAOHT-UHFFFAOYSA-N
MW327.83 g/mol
LogP3.00
Rot. Bonds4

About 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid

1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122119308) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122119308
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)CSc2ccccc2Cl)C1
InChIInChI=1S/C15H18ClNO3S/c1-10-6-11(15(19)20)8-17(7-10)14(18)9-21-13-5-3-2-4-12(13)16/h2-5,10-11H,6-9H2,1H3,(H,19,20)
InChIKeyAXKIKFCPHRAOHT-UHFFFAOYSA-N
XLogP3.00
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 ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-chloro-2-nitrophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid
CID 122117139
(3R,4R)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-cyclopropylpyrrolidine-3-carboxylic acid
CID 120979605
2-(2-chlorophenyl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 2341550
1-[2-(4-chlorophenyl)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119518
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 120657138
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
5-methyl-1-(2-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122120007
1-(4-aminopiperidin-1-yl)-2-(2-chlorophenyl)sulfanylethanone;hydrochloride
CID 119374934
(2S,4S)-1-[2-(2-chlorophenyl)sulfanylacetyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64712988
1-(3-benzamido-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119404
(3S)-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylic acid
CID 81125681
5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119825

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid (CID 122119308) is 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)CSc2ccccc2Cl)C1.
What is the InChIKey of 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is AXKIKFCPHRAOHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-10-6-11(15(19)20)8-17(7-10)14(18)9-21-13-5-3-2-4-12(13)16/h2-5,10-11H,6-9H2,1H3,(H,19,20).
What are the key properties of 1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid?
1-[2-(2-chlorophenyl)sulfanylacetyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 327.83 g/mol, XLogP of 3.00, 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]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122119308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).