3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid

C12H19NO3 — CID 64766292

IUPAC3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid
SMILESCCN(C(=O)C1CC=CC1)C(C)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-3-13(9(2)8-11(14)15)12(16)10-6-4-5-7-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyNFWLNSFMQZLISS-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.66
Rot. Bonds5

About 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid

3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid (PubChem CID 64766292) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid.

Molecular Properties

Compound Name3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid
PubChem CID64766292
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid
SMILESCCN(C(=O)C1CC=CC1)C(C)CC(=O)O
InChIInChI=1S/C12H19NO3/c1-3-13(9(2)8-11(14)15)12(16)10-6-4-5-7-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,14,15)
InChIKeyNFWLNSFMQZLISS-UHFFFAOYSA-N
XLogP1.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.66
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-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid?
The IUPAC name of 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid (CID 64766292) is 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid.
What is the SMILES notation for 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid?
The canonical SMILES for 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid is CCN(C(=O)C1CC=CC1)C(C)CC(=O)O.
What is the InChIKey of 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid?
The InChIKey is NFWLNSFMQZLISS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-13(9(2)8-11(14)15)12(16)10-6-4-5-7-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid?
3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]butanoic acid is sourced from PubChem (CID 64766292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).