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

C11H17NO3 — CID 64767001

IUPAC3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1CC=CC1)C(=O)O
InChIInChI=1S/C11H17NO3/c1-8(11(14)15)7-12(2)10(13)9-5-3-4-6-9/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)
InChIKeyILKMEHNTMMAGLJ-UHFFFAOYSA-N
MW211.26 g/mol
LogP1.13
Rot. Bonds4

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

3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid (PubChem CID 64767001) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is 3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid
PubChem CID64767001
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Name3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid
SMILESCC(CN(C)C(=O)C1CC=CC1)C(=O)O
InChIInChI=1S/C11H17NO3/c1-8(11(14)15)7-12(2)10(13)9-5-3-4-6-9/h3-4,8-9H,5-7H2,1-2H3,(H,14,15)
InChIKeyILKMEHNTMMAGLJ-UHFFFAOYSA-N
XLogP1.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.13
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(methyl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid (CID 64767001) is 3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid is CC(CN(C)C(=O)C1CC=CC1)C(=O)O.
What is the InChIKey of 3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid?
The InChIKey is ILKMEHNTMMAGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-8(11(14)15)7-12(2)10(13)9-5-3-4-6-9/h3-4,8-9H,5-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid?
3-[cyclopent-3-ene-1-carbonyl(methyl)amino]-2-methylpropanoic acid has a molecular weight of 211.26 g/mol, XLogP of 1.13, 4 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(methyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 64767001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).