1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid

C12H15NO3 — CID 144839908

IUPAC1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid
SMILESC=C/C=C(\C=C)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H15NO3/c1-3-5-9(4-2)11(14)13-7-6-10(8-13)12(15)16/h3-5,10H,1-2,6-8H2,(H,15,16)/b9-5+
InChIKeyZBFDZSLMVTVPFS-WEVVVXLNSA-N
MW221.26 g/mol
LogP1.22
Rot. Bonds4

About 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid

1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid (PubChem CID 144839908) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid
PubChem CID144839908
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid
SMILESC=C/C=C(\C=C)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C12H15NO3/c1-3-5-9(4-2)11(14)13-7-6-10(8-13)12(15)16/h3-5,10H,1-2,6-8H2,(H,15,16)/b9-5+
InChIKeyZBFDZSLMVTVPFS-WEVVVXLNSA-N
XLogP1.22
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.22
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

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CID 22258620
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CID 19959123
1-(3,3-dicyclopropylprop-2-enoyl)pyrrolidine-3-carboxylic acid
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1-(3-carbamoylpyrrolidine-1-carbonyl)pyrrolidine-3-carboxylic acid
CID 114082318
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
CID 103840976
1-carbamohydrazonoylpyrrolidine-3-carboxylic acid
CID 85054032
1-(2-cyclopropylacetyl)pyrrolidine-3-carboxylic acid
CID 63007289
1-prop-2-enoylpiperidine-3,4-dicarboxylic acid
CID 112567977
piperidine-1,4-dicarboxylic acid
CID 18542445

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid (CID 144839908) is 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid is C=C/C=C(\C=C)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is ZBFDZSLMVTVPFS-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-5-9(4-2)11(14)13-7-6-10(8-13)12(15)16/h3-5,10H,1-2,6-8H2,(H,15,16)/b9-5+.
What are the key properties of 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid?
1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 221.26 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-2-ethenylpenta-2,4-dienoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 144839908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).