1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid

C14H25NO3S — CID 122118192

IUPAC1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCCCSCCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C14H25NO3S/c1-3-4-6-19-7-5-13(16)15-9-11(2)8-12(10-15)14(17)18/h11-12H,3-10H2,1-2H3,(H,17,18)
InChIKeyHNAOKMQCNFDESA-UHFFFAOYSA-N
MW287.43 g/mol
LogP2.48
Rot. Bonds7

About 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid

1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid (PubChem CID 122118192) has the molecular formula C14H25NO3S and a molecular weight of 287.43 g/mol. Its IUPAC name is 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
PubChem CID122118192
Molecular FormulaC14H25NO3S
Molecular Weight287.43 g/mol
Exact Mass287.16
IUPAC Name1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
SMILESCCCCSCCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C14H25NO3S/c1-3-4-6-19-7-5-13(16)15-9-11(2)8-12(10-15)14(17)18/h11-12H,3-10H2,1-2H3,(H,17,18)
InChIKeyHNAOKMQCNFDESA-UHFFFAOYSA-N
XLogP2.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid
CID 122117857
5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122117884
5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 122118864
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
1-(2-butylsulfanylacetyl)piperidine-4-carboxylic acid
CID 43092584
1-[(3R)-3-aminopyrrolidin-1-yl]-3-butylsulfanylpropan-1-one
CID 119413529
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
1-(2-butylsulfanylacetyl)-4-methylpyrrolidine-3-carboxylic acid
CID 55228021
2-butylsulfanyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671630
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
1-(2-cyclopropylacetyl)-5-methylpiperidine-3-carboxylic acid
CID 122118851
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846

Frequently Asked Questions

What is the IUPAC name of 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid (CID 122118192) is 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid is CCCCSCCC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
The InChIKey is HNAOKMQCNFDESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3S/c1-3-4-6-19-7-5-13(16)15-9-11(2)8-12(10-15)14(17)18/h11-12H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid?
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid has a molecular weight of 287.43 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122118192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).