1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid

C16H21NO3S — CID 119167574

IUPAC1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
SMILESCC(SCc1ccccc1)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H21NO3S/c1-12(21-11-13-6-3-2-4-7-13)15(18)17-9-5-8-14(10-17)16(19)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,20)
InChIKeyIGQHMGQYGXVYSH-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.63
Rot. Bonds5

About 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid

1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid (PubChem CID 119167574) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
PubChem CID119167574
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid
SMILESCC(SCc1ccccc1)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C16H21NO3S/c1-12(21-11-13-6-3-2-4-7-13)15(18)17-9-5-8-14(10-17)16(19)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,20)
InChIKeyIGQHMGQYGXVYSH-UHFFFAOYSA-N
XLogP2.63
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-benzylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118776
(2R)-2-benzylsulfanyl-1-(4-methylpiperidin-1-yl)propan-1-one
CID 92662149
(3S)-1-(2-butylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 119173766
(2S)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974651
(2R)-2-benzylsulfanyl-1-[(3R)-3-(3-methylbutoxy)pyrrolidin-1-yl]propan-1-one
CID 95974649
1-[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]piperidine-3-carboxylic acid
CID 119167769
2-benzylsulfanyl-1-[3-(methylaminomethyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119539076
(3S)-1-[(2R)-2-methylsulfonyl-3-phenylpropanoyl]piperidine-3-carboxylic acid
CID 125149572
(3R)-1-(2-phenylbutanoyl)piperidine-3-carboxylic acid
CID 81119213
(3R)-1-(2-phenoxypropanoyl)piperidine-3-carboxylic acid
CID 81119430
2-benzylsulfanyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 51107986
1-[2-(benzylcarbamoylamino)-3-methylbutanoyl]piperidine-3-carboxylic acid
CID 119167348

Frequently Asked Questions

What is the IUPAC name of 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid (CID 119167574) is 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid is CC(SCc1ccccc1)C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid?
The InChIKey is IGQHMGQYGXVYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-12(21-11-13-6-3-2-4-7-13)15(18)17-9-5-8-14(10-17)16(19)20/h2-4,6-7,12,14H,5,8-11H2,1H3,(H,19,20).
What are the key properties of 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid?
1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-benzylsulfanylpropanoyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 119167574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).