methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate

C13H21NO3 — CID 55008259

IUPACmethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)CC1C=CCC1
InChIInChI=1S/C13H21NO3/c1-10(13(16)17-3)9-14(2)12(15)8-11-6-4-5-7-11/h4,6,10-11H,5,7-9H2,1-3H3
InChIKeyNTPVZAWJUHISQK-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.61
Rot. Bonds5

About methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate

methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate (PubChem CID 55008259) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate
PubChem CID55008259
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate
SMILESCOC(=O)C(C)CN(C)C(=O)CC1C=CCC1
InChIInChI=1S/C13H21NO3/c1-10(13(16)17-3)9-14(2)12(15)8-11-6-4-5-7-11/h4,6,10-11H,5,7-9H2,1-3H3
InChIKeyNTPVZAWJUHISQK-UHFFFAOYSA-N
XLogP1.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate?
The IUPAC name of methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate (CID 55008259) is methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate is COC(=O)C(C)CN(C)C(=O)CC1C=CCC1.
What is the InChIKey of methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate?
The InChIKey is NTPVZAWJUHISQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-10(13(16)17-3)9-14(2)12(15)8-11-6-4-5-7-11/h4,6,10-11H,5,7-9H2,1-3H3.
What are the key properties of methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate?
methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate has a molecular weight of 239.31 g/mol, XLogP of 1.61, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2-cyclopent-2-en-1-ylacetyl)-methylamino]-2-methylpropanoate is sourced from PubChem (CID 55008259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).