4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid

C12H16N2O3 — CID 116678350

IUPAC4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C(=O)NC1C=CC(C(=O)O)C1)=C1CNC1
InChIInChI=1S/C12H16N2O3/c1-7(9-5-13-6-9)11(15)14-10-3-2-8(4-10)12(16)17/h2-3,8,10,13H,4-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyVKIXNFNJNFWQGK-UHFFFAOYSA-N
MW236.27 g/mol
LogP0.05
Rot. Bonds3

About 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid

4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 116678350) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid
PubChem CID116678350
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid
SMILESCC(C(=O)NC1C=CC(C(=O)O)C1)=C1CNC1
InChIInChI=1S/C12H16N2O3/c1-7(9-5-13-6-9)11(15)14-10-3-2-8(4-10)12(16)17/h2-3,8,10,13H,4-6H2,1H3,(H,14,15)(H,16,17)
InChIKeyVKIXNFNJNFWQGK-UHFFFAOYSA-N
XLogP0.05
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid (CID 116678350) is 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid is CC(C(=O)NC1C=CC(C(=O)O)C1)=C1CNC1.
What is the InChIKey of 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is VKIXNFNJNFWQGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-7(9-5-13-6-9)11(15)14-10-3-2-8(4-10)12(16)17/h2-3,8,10,13H,4-6H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid?
4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 0.05, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azetidin-3-ylidene)propanoylamino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 116678350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).