(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid

C16H20ClNO3S — CID 122114889

IUPAC(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3S/c1-11-14(16(20)21)3-2-8-18(11)15(19)10-22-9-12-4-6-13(17)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,20,21)/t11-,14-/m1/s1
InChIKeyPKTAQMQQBDCIBM-BXUZGUMPSA-N
MW341.86 g/mol
LogP3.28
Rot. Bonds5

About (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid (PubChem CID 122114889) has the molecular formula C16H20ClNO3S and a molecular weight of 341.86 g/mol. Its IUPAC name is (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
PubChem CID122114889
Molecular FormulaC16H20ClNO3S
Molecular Weight341.86 g/mol
Exact Mass341.09
IUPAC Name(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CSCc1ccc(Cl)cc1
InChIInChI=1S/C16H20ClNO3S/c1-11-14(16(20)21)3-2-8-18(11)15(19)10-22-9-12-4-6-13(17)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,20,21)/t11-,14-/m1/s1
InChIKeyPKTAQMQQBDCIBM-BXUZGUMPSA-N
XLogP3.28
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-1-[4-(ethylsulfanylmethyl)benzoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115591
1-[2-(4-chlorophenyl)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79364498
(2R,3R)-1-[4-(3,4-difluorophenyl)butanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122116122
2-[(4-chlorophenyl)methylsulfanyl]-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421418
(3S)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]piperidine-3-carboxylic acid
CID 81119955
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112778818
(2R,3R)-2-methyl-1-[2-[2-(4-methylanilino)-2-oxoethyl]sulfanylacetyl]piperidine-3-carboxylic acid
CID 122114902
(2R,3R)-1-[2-(2,5-dichlorophenoxy)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122115150
(2R,3R)-2-methyl-1-(3-phenylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 122114673
(2S,3S)-1-[3-(4-ethoxyphenyl)propanoyl]-2-methylpiperidine-3-carboxylic acid
CID 122115501
(2R,3R)-1-[2-(4-benzylpiperazin-1-yl)acetyl]-2-methylpiperidine-3-carboxylic acid
CID 122116171
1-[2-(4-chlorophenyl)ethylcarbamoyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79376864

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid (CID 122114889) is (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)CSCc1ccc(Cl)cc1.
What is the InChIKey of (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid?
The InChIKey is PKTAQMQQBDCIBM-BXUZGUMPSA-N. The full InChI is InChI=1S/C16H20ClNO3S/c1-11-14(16(20)21)3-2-8-18(11)15(19)10-22-9-12-4-6-13(17)7-5-12/h4-7,11,14H,2-3,8-10H2,1H3,(H,20,21)/t11-,14-/m1/s1.
What are the key properties of (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid has a molecular weight of 341.86 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-[2-[(4-chlorophenyl)methylsulfanyl]acetyl]-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).