methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate

C12H19NO2 — CID 142298289

IUPACmethyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate
SMILESC=CCCN(C)C1C=C(C(=O)OC)CC1
InChIInChI=1S/C12H19NO2/c1-4-5-8-13(2)11-7-6-10(9-11)12(14)15-3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyHUVCPLVFMXPGDT-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.76
Rot. Bonds5

About methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate

methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate (PubChem CID 142298289) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate
PubChem CID142298289
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate
SMILESC=CCCN(C)C1C=C(C(=O)OC)CC1
InChIInChI=1S/C12H19NO2/c1-4-5-8-13(2)11-7-6-10(9-11)12(14)15-3/h4,9,11H,1,5-8H2,2-3H3
InChIKeyHUVCPLVFMXPGDT-UHFFFAOYSA-N
XLogP1.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.76
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-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate?
The IUPAC name of methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate (CID 142298289) is methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate?
The canonical SMILES for methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate is C=CCCN(C)C1C=C(C(=O)OC)CC1.
What is the InChIKey of methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate?
The InChIKey is HUVCPLVFMXPGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-4-5-8-13(2)11-7-6-10(9-11)12(14)15-3/h4,9,11H,1,5-8H2,2-3H3.
What are the key properties of methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate?
methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 1.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[but-3-enyl(methyl)amino]cyclopentene-1-carboxylate is sourced from PubChem (CID 142298289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).