3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid

C13H21NO3 — CID 62821572

IUPAC3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)CC1C=CCC1)C(C)CC(=O)O
InChIInChI=1S/C13H21NO3/c1-3-14(10(2)8-13(16)17)12(15)9-11-6-4-5-7-11/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,16,17)
InChIKeyLWHSJBWRNPQVSW-UHFFFAOYSA-N
MW239.31 g/mol
LogP2.05
Rot. Bonds6

About 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid

3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid (PubChem CID 62821572) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid
PubChem CID62821572
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Name3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid
SMILESCCN(C(=O)CC1C=CCC1)C(C)CC(=O)O
InChIInChI=1S/C13H21NO3/c1-3-14(10(2)8-13(16)17)12(15)9-11-6-4-5-7-11/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,16,17)
InChIKeyLWHSJBWRNPQVSW-UHFFFAOYSA-N
XLogP2.05
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid?
The IUPAC name of 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid (CID 62821572) is 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid.
What is the SMILES notation for 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid?
The canonical SMILES for 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid is CCN(C(=O)CC1C=CCC1)C(C)CC(=O)O.
What is the InChIKey of 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid?
The InChIKey is LWHSJBWRNPQVSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-3-14(10(2)8-13(16)17)12(15)9-11-6-4-5-7-11/h4,6,10-11H,3,5,7-9H2,1-2H3,(H,16,17).
What are the key properties of 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid?
3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid has a molecular weight of 239.31 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]butanoic acid is sourced from PubChem (CID 62821572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).