3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid

C14H21NO3 — CID 76914122

IUPAC3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid
SMILESCC=CC=CC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C14H21NO3/c1-2-3-4-7-13(16)15-10-5-6-12(11-15)8-9-14(17)18/h2-4,7,12H,5-6,8-11H2,1H3,(H,17,18)
InChIKeyMBMMSMZWONWHOG-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.22
Rot. Bonds5

About 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid

3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid (PubChem CID 76914122) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid.

Molecular Properties

Compound Name3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid
PubChem CID76914122
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid
SMILESCC=CC=CC(=O)N1CCCC(CCC(=O)O)C1
InChIInChI=1S/C14H21NO3/c1-2-3-4-7-13(16)15-10-5-6-12(11-15)8-9-14(17)18/h2-4,7,12H,5-6,8-11H2,1H3,(H,17,18)
InChIKeyMBMMSMZWONWHOG-UHFFFAOYSA-N
XLogP2.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-[(3R)-1-(2-methylpent-2-enoyl)piperidin-3-yl]propanoic acid
CID 164641557
3-[1-(1-Methyl-6-oxo-1,6-dihydropyridine-2-carbonyl)piperidin-3-yl]propanoic acid
CID 120536651
4-(1-Prop-2-enoylpiperidin-4-yl)butanoic acid
CID 126675169
2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]acetic acid
CID 138491152
2-[1-[4-(Dimethylamino)but-2-enoyl]piperidin-4-yl]acetic acid
CID 138491154
1-[(2E,4E)-hexa-2,4-dienoyl]piperidine-3-carboxylic acid
CID 24691498
3-[1-(3-Methylbut-2-enoyl)piperidin-4-yl]propanoic acid
CID 55049127
3-[1-[(2E,4E)-hexa-2,4-dienoyl]piperidin-4-yl]propanoic acid
CID 55049223
1-[(E)-but-2-enoyl]-3-propylpiperidine-3-carboxylic acid
CID 55167032
3-[1-(Prop-2-enoyl)piperidin-3-yl]propanoic acid
CID 61705934
3-[1-(3-Methylbut-2-enoyl)piperidin-3-yl]propanoic acid
CID 61706690
3-[1-(1-Methyl-2-oxopyridine-4-carbonyl)piperidin-3-yl]propanoic acid
CID 61706705

Frequently Asked Questions

What is the IUPAC name of 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid?
The IUPAC name of 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid (CID 76914122) is 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid.
What is the SMILES notation for 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid?
The canonical SMILES for 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid is CC=CC=CC(=O)N1CCCC(CCC(=O)O)C1.
What is the InChIKey of 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid?
The InChIKey is MBMMSMZWONWHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-3-4-7-13(16)15-10-5-6-12(11-15)8-9-14(17)18/h2-4,7,12H,5-6,8-11H2,1H3,(H,17,18).
What are the key properties of 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid?
3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-hexa-2,4-dienoylpiperidin-3-yl)propanoic acid is sourced from PubChem (CID 76914122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).