(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid

C15H18ClNO3S — CID 66262701

IUPAC(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C15H18ClNO3S/c1-10(21-12-7-5-11(16)6-8-12)14(18)17-9-3-2-4-13(17)15(19)20/h5-8,10,13H,2-4,9H2,1H3,(H,19,20)/t10?,13-/m0/s1
InChIKeyMHJOPRFWWCLDGS-HQVZTVAUSA-N
MW327.83 g/mol
LogP3.29
Rot. Bonds4

About (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid

(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (PubChem CID 66262701) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
PubChem CID66262701
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESCC(Sc1ccc(Cl)cc1)C(=O)N1CCCC[C@H]1C(=O)O
InChIInChI=1S/C15H18ClNO3S/c1-10(21-12-7-5-11(16)6-8-12)14(18)17-9-3-2-4-13(17)15(19)20/h5-8,10,13H,2-4,9H2,1H3,(H,19,20)/t10?,13-/m0/s1
InChIKeyMHJOPRFWWCLDGS-HQVZTVAUSA-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-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 119631438
(2S)-1-(azepan-1-yl)-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 92662148
(2R)-2-(4-chlorophenyl)sulfanyl-1-piperidin-1-ylpropan-1-one
CID 785177
1-[2-[(4-chlorophenyl)sulfonylamino]propanoyl]piperidine-2-carboxylic acid
CID 119176050
(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 58153789
1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-4-carboxamide
CID 3859595
(2R)-1-[(2S)-2-(2-fluorophenyl)propanoyl]piperidine-2-carboxylic acid
CID 99639784
1-(2-methylpiperidin-1-yl)-2-(4-nitrophenyl)sulfanylpropan-1-one
CID 78790966
(2R)-1-(2-pyridin-2-ylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 164643877
2-(4-chlorophenyl)sulfanyl-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 62916582
1-[4-(4-chlorophenyl)piperazin-1-yl]-2-(4-chlorophenyl)sulfanylpropan-1-one
CID 10668383

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (CID 66262701) is (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is CC(Sc1ccc(Cl)cc1)C(=O)N1CCCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The InChIKey is MHJOPRFWWCLDGS-HQVZTVAUSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c1-10(21-12-7-5-11(16)6-8-12)14(18)17-9-3-2-4-13(17)15(19)20/h5-8,10,13H,2-4,9H2,1H3,(H,19,20)/t10?,13-/m0/s1.
What are the key properties of (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
(2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-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 (2S)-1-[2-(4-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 66262701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).