2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid

C11H19NO3S — CID 106742221

IUPAC2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid
SMILESCSCCC(=O)N1CCC(C(=O)O)CC1C
InChIInChI=1S/C11H19NO3S/c1-8-7-9(11(14)15)3-5-12(8)10(13)4-6-16-2/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeySDUYTSYYGFVAQV-UHFFFAOYSA-N
MW245.34 g/mol
LogP1.45
Rot. Bonds4

About 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid

2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid (PubChem CID 106742221) has the molecular formula C11H19NO3S and a molecular weight of 245.34 g/mol. Its IUPAC name is 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid
PubChem CID106742221
Molecular FormulaC11H19NO3S
Molecular Weight245.34 g/mol
Exact Mass245.11
IUPAC Name2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid
SMILESCSCCC(=O)N1CCC(C(=O)O)CC1C
InChIInChI=1S/C11H19NO3S/c1-8-7-9(11(14)15)3-5-12(8)10(13)4-6-16-2/h8-9H,3-7H2,1-2H3,(H,14,15)
InChIKeySDUYTSYYGFVAQV-UHFFFAOYSA-N
XLogP1.45
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.34
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-butanoyl-2-methylpiperidine-4-carboxylic acid
CID 106741752
1-(3-cyclohexylpropanoyl)-2-methylpiperidine-4-carboxylic acid
CID 106742115
1-[2-(dimethylamino)acetyl]-2-methylpiperidine-4-carboxylic acid
CID 106741697
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
2-methyl-1-[4-(propan-2-ylamino)butanoyl]piperidine-4-carboxylic acid
CID 106743021
2-methyl-1-(4-methylsulfanylbutyl)piperidine-4-carboxylic acid
CID 106745352
4-ethyl-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 114427038
1-[3-(3-aminophenyl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106742921
1-[3-(2-aminophenyl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 107273458
1-(3-methylsulfanylpropanoyl)piperidine-3-carboxylic acid
CID 43183413
1-(2,2-difluoroacetyl)-2-methylpiperidine-4-carboxylic acid
CID 106742109
1-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 106741905

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid (CID 106742221) is 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid is CSCCC(=O)N1CCC(C(=O)O)CC1C.
What is the InChIKey of 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid?
The InChIKey is SDUYTSYYGFVAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3S/c1-8-7-9(11(14)15)3-5-12(8)10(13)4-6-16-2/h8-9H,3-7H2,1-2H3,(H,14,15).
What are the key properties of 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid?
2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid has a molecular weight of 245.34 g/mol, XLogP of 1.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methylsulfanylpropanoyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 106742221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).