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

C15H18ClNO3S — CID 81127577

IUPAC(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)CSCc2cccc(Cl)c2)C1
InChIInChI=1S/C15H18ClNO3S/c16-13-5-1-3-11(7-13)9-21-10-14(18)17-6-2-4-12(8-17)15(19)20/h1,3,5,7,12H,2,4,6,8-10H2,(H,19,20)/t12-/m1/s1
InChIKeyZVDANBRTYOLWFQ-GFCCVEGCSA-N
MW327.83 g/mol
LogP2.90
Rot. Bonds5

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

(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid (PubChem CID 81127577) has the molecular formula C15H18ClNO3S and a molecular weight of 327.83 g/mol. Its IUPAC name is (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
PubChem CID81127577
Molecular FormulaC15H18ClNO3S
Molecular Weight327.83 g/mol
Exact Mass327.07
IUPAC Name(3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN(C(=O)CSCc2cccc(Cl)c2)C1
InChIInChI=1S/C15H18ClNO3S/c16-13-5-1-3-11(7-13)9-21-10-14(18)17-6-2-4-12(8-17)15(19)20/h1,3,5,7,12H,2,4,6,8-10H2,(H,19,20)/t12-/m1/s1
InChIKeyZVDANBRTYOLWFQ-GFCCVEGCSA-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

(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
N-(2-aminoethyl)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxamide
CID 119479747
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488406
methyl 1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylate
CID 112733586
1-[3-(1-aminoethyl)piperidin-1-yl]-2-[(3-chlorophenyl)methylsulfanyl]ethanone;hydrochloride
CID 119593293
1-[2-[(3-methylphenyl)methylsulfanyl]acetyl]pyrrolidine-3-carboxylic acid
CID 63032493
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(cyclopropanecarbonyl)piperazin-1-yl]ethanone
CID 78778947
2-[(3-chlorophenyl)methylsulfanyl]-1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 115775312
2-[(3-chlorophenyl)methylsulfanyl]-1-[4-(3-chlorophenyl)piperazin-1-yl]ethanone
CID 55345654
methyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
CID 78918834
2-[(3-chlorophenyl)methylsulfanyl]-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 112791423
1-[2-[[3-(3-chlorophenyl)-2-methylpropanoyl]-methylamino]acetyl]piperidine-3-carboxylic acid
CID 120534178

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid (CID 81127577) is (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid is O=C(O)[C@@H]1CCCN(C(=O)CSCc2cccc(Cl)c2)C1.
What is the InChIKey of (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
The InChIKey is ZVDANBRTYOLWFQ-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18ClNO3S/c16-13-5-1-3-11(7-13)9-21-10-14(18)17-6-2-4-12(8-17)15(19)20/h1,3,5,7,12H,2,4,6,8-10H2,(H,19,20)/t12-/m1/s1.
What are the key properties of (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid?
(3R)-1-[2-[(3-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 (3R)-1-[2-[(3-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 81127577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).