(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid

C15H18ClNO3S — CID 79035190

IUPAC(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C15H18ClNO3S/c16-11-5-1-2-7-13(11)21-10-8-14(18)17-9-4-3-6-12(17)15(19)20/h1-2,5,7,12H,3-4,6,8-10H2,(H,19,20)/t12-/m1/s1
InChIKeyTUPCFWALERRHQG-GFCCVEGCSA-N
MW327.83 g/mol
LogP3.29
Rot. Bonds5

About (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid

(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (PubChem CID 79035190) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
PubChem CID79035190
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)CCSc1ccccc1Cl
InChIInChI=1S/C15H18ClNO3S/c16-11-5-1-2-7-13(11)21-10-8-14(18)17-9-4-3-6-12(17)15(19)20/h1-2,5,7,12H,3-4,6,8-10H2,(H,19,20)/t12-/m1/s1
InChIKeyTUPCFWALERRHQG-GFCCVEGCSA-N
XLogP3.29
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
(2R)-1-[2-(2-chlorophenyl)sulfanylacetyl]piperidine-2-carboxamide
CID 9199923
(2R)-1-[3-(2-chlorophenyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 55151521
1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 119175892
1-[2-(2,6-dichlorophenyl)acetyl]piperidine-2-carboxylic acid
CID 43239840
(2S)-1-[3-(2-phenylethyldisulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 54508077
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
(2S)-1-(4-phenylbutanoyl)piperidine-2-carboxylic acid
CID 15080754
(2R)-1-[2-(2-chlorophenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922074
1-[5-(2-chlorophenyl)-4-methylpentanoyl]pyrrolidine-2-carboxylic acid
CID 118111913
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
1-(3-amino-3-phenylpropanoyl)azepane-2-carboxylic acid
CID 64561727

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (CID 79035190) is (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is O=C(O)[C@H]1CCCCN1C(=O)CCSc1ccccc1Cl.
What is the InChIKey of (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The InChIKey is TUPCFWALERRHQG-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-11-5-1-2-7-13(11)21-10-8-14(18)17-9-4-3-6-12(17)15(19)20/h1-2,5,7,12H,3-4,6,8-10H2,(H,19,20)/t12-/m1/s1.
What are the key properties of (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid has a molecular weight of 327.83 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 79035190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).