3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid

C12H19NO3 — CID 64766293

IUPAC3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1CC=CC1
InChIInChI=1S/C12H19NO3/c1-3-13(8-9(2)12(15)16)11(14)10-6-4-5-7-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyTUFBJKWMHFKYJC-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.52
Rot. Bonds5

About 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid

3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid (PubChem CID 64766293) 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]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
PubChem CID64766293
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid
SMILESCCN(CC(C)C(=O)O)C(=O)C1CC=CC1
InChIInChI=1S/C12H19NO3/c1-3-13(8-9(2)12(15)16)11(14)10-6-4-5-7-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16)
InChIKeyTUFBJKWMHFKYJC-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(Cyclopent-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 115731722
(3S)-1-(cyclopent-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 129380722
(3R)-1-(cyclopent-3-ene-1-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 129380723
3-[Pent-4-enoyl(propyl)amino]propanoic acid
CID 57874054
3-[3-Methylbutyl(pent-4-enoyl)amino]propanoic acid
CID 57874057
(2S)-2-[[acetyl(methyl)amino]methyl]pent-4-enoic acid
CID 159521200
(E)-5-chloro-2-[(2-oxopyrrolidin-1-yl)methyl]hex-4-enoic acid
CID 12224623
4-[(2-Cyclopent-2-en-1-ylacetyl)-methylamino]butanoic acid
CID 43151828
Methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-ethylamino]propanoate
CID 54898834
3-[Tert-butyl(cyclohex-3-ene-1-carbonyl)amino]propanoic acid
CID 54926472
Methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate
CID 55008259
3-[Cyclohex-3-ene-1-carbonyl(ethyl)amino]butanoic acid
CID 55124005

Frequently Asked Questions

What is the IUPAC name of 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid (CID 64766293) is 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid is CCN(CC(C)C(=O)O)C(=O)C1CC=CC1.
What is the InChIKey of 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid?
The InChIKey is TUFBJKWMHFKYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-13(8-9(2)12(15)16)11(14)10-6-4-5-7-10/h4-5,9-10H,3,6-8H2,1-2H3,(H,15,16).
What are the key properties of 3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid?
3-[cyclopent-3-ene-1-carbonyl(ethyl)amino]-2-methylpropanoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.52, 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]-2-methylpropanoic acid is sourced from PubChem (CID 64766293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).