5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid

C12H19NO3 — CID 122117884

IUPAC5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
SMILESC=CCCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-3-4-5-11(14)13-7-9(2)6-10(8-13)12(15)16/h3,9-10H,1,4-8H2,2H3,(H,15,16)
InChIKeyASGYANXIBDMGHR-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds4

About 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid

5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid (PubChem CID 122117884) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
PubChem CID122117884
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
SMILESC=CCCC(=O)N1CC(C)CC(C(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-3-4-5-11(14)13-7-9(2)6-10(8-13)12(15)16/h3,9-10H,1,4-8H2,2H3,(H,15,16)
InChIKeyASGYANXIBDMGHR-UHFFFAOYSA-N
XLogP1.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hex-5-enoyl-5-methylpiperidine-3-carboxylic acid
CID 122117857
1-pent-4-enoylpyrrolidine-3-carboxylic acid
CID 63030781
5-methyl-1-(4,4,4-trifluorobutanoyl)piperidine-3-carboxylic acid
CID 122118864
1-but-3-ynoyl-5-methylpiperidine-3-carboxylic acid
CID 130987653
ethane;1-piperidin-1-ylpent-4-en-1-one
CID 144506821
1-(2-cyclopropylacetyl)-5-methylpiperidine-3-carboxylic acid
CID 122118851
1-(3-butylsulfanylpropanoyl)-5-methylpiperidine-3-carboxylic acid
CID 122118192
6-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid
CID 122083544
5-methyl-1-[4-(4-methylphenyl)butanoyl]piperidine-3-carboxylic acid
CID 122118846
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
1-[3-(4-bromophenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118511
5-methyl-1-[3-(3,4,5-trimethoxyphenyl)propanoyl]piperidine-3-carboxylic acid
CID 122119535

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid (CID 122117884) is 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid is C=CCCC(=O)N1CC(C)CC(C(=O)O)C1.
What is the InChIKey of 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid?
The InChIKey is ASGYANXIBDMGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-5-11(14)13-7-9(2)6-10(8-13)12(15)16/h3,9-10H,1,4-8H2,2H3,(H,15,16).
What are the key properties of 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid?
5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-pent-4-enoylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122117884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).