1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid

C17H23NO3S — CID 122118776

IUPAC1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(C)SCc2ccccc2)C1
InChIInChI=1S/C17H23NO3S/c1-12-8-15(17(20)21)10-18(9-12)16(19)13(2)22-11-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,21)
InChIKeySZQYJNLZAHIEPN-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.88
Rot. Bonds5

About 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid

1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118776) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122118776
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)C(C)SCc2ccccc2)C1
InChIInChI=1S/C17H23NO3S/c1-12-8-15(17(20)21)10-18(9-12)16(19)13(2)22-11-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,21)
InChIKeySZQYJNLZAHIEPN-UHFFFAOYSA-N
XLogP2.88
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119167574
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
2-[(4-chlorophenyl)methylsulfanyl]-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
CID 112778810
5-methyl-1-[(2S)-2-phenylpropanoyl]piperidine-3-carboxylic acid
CID 122117477
1-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-2-benzylsulfanylpropan-1-one;hydrochloride
CID 120749077
5-methyl-1-(2-phenylpentanoyl)piperidine-3-carboxylic acid
CID 122120007
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
2-benzylsulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 112832436
1-(2,2-dimethyl-3-phenylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119697
1-(2-ethylsulfanyl-3-methylbutanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122119769
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid (CID 122118776) is 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)C(C)SCc2ccccc2)C1.
What is the InChIKey of 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is SZQYJNLZAHIEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-12-8-15(17(20)21)10-18(9-12)16(19)13(2)22-11-14-6-4-3-5-7-14/h3-7,12-13,15H,8-11H2,1-2H3,(H,20,21).
What are the key properties of 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 321.44 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).