1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid

C12H19NO3 — CID 24702910

IUPAC1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
SMILESCC/C=C(\C)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-3-5-9(2)11(14)13-7-4-6-10(8-13)12(15)16/h5,10H,3-4,6-8H2,1-2H3,(H,15,16)/b9-5+
InChIKeyKVJOVWAKZHPHRI-WEVVVXLNSA-N
MW225.29 g/mol
LogP1.67
Rot. Bonds3

About 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid

1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 24702910) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
PubChem CID24702910
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid
SMILESCC/C=C(\C)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C12H19NO3/c1-3-5-9(2)11(14)13-7-4-6-10(8-13)12(15)16/h5,10H,3-4,6-8H2,1-2H3,(H,15,16)/b9-5+
InChIKeyKVJOVWAKZHPHRI-WEVVVXLNSA-N
XLogP1.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid (CID 24702910) is 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid is CC/C=C(\C)C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is KVJOVWAKZHPHRI-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-5-9(2)11(14)13-7-4-6-10(8-13)12(15)16/h5,10H,3-4,6-8H2,1-2H3,(H,15,16)/b9-5+.
What are the key properties of 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid?
1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-methylpent-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 24702910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).