(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid

C15H18ClNO3S — CID 81119955

IUPAC(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CSCc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO3S/c16-13-5-3-11(4-6-13)9-21-10-14(18)17-7-1-2-12(8-17)15(19)20/h3-6,12H,1-2,7-10H2,(H,19,20)/t12-/m0/s1
InChIKeyYXPOIWAYNWQIGM-LBPRGKRZSA-N
MW327.83 g/mol
LogP2.90
Rot. Bonds5

About (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid

(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid (PubChem CID 81119955) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
PubChem CID81119955
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(C(=O)CSCc2ccc(Cl)cc2)C1
InChIInChI=1S/C15H18ClNO3S/c16-13-5-3-11(4-6-13)9-21-10-14(18)17-7-1-2-12(8-17)15(19)20/h3-6,12H,1-2,7-10H2,(H,19,20)/t12-/m0/s1
InChIKeyYXPOIWAYNWQIGM-LBPRGKRZSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81127577
1-[3-[(4-fluorophenyl)methylsulfanyl]propanoyl]piperidine-3-carboxylic acid
CID 53216073
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[2-[(2,4-dichlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 119354855
1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-4-carboxamide
CID 769766
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-[(4-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119485442
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
(3S)-1-(2-phenacylsulfanylacetyl)piperidine-3-carboxylic acid
CID 119174108
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122114889
1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167136
(3R)-1-[3-(4-chlorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 129382420

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid (CID 81119955) is (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(C(=O)CSCc2ccc(Cl)cc2)C1.
What is the InChIKey of (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is YXPOIWAYNWQIGM-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-13-5-3-11(4-6-13)9-21-10-14(18)17-7-1-2-12(8-17)15(19)20/h3-6,12H,1-2,7-10H2,(H,19,20)/t12-/m0/s1.
What are the key properties of (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 327.83 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81119955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).