ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate

C14H21NO3 — CID 535134

IUPACethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(C)=CC1N1CCCC1=O
InChIInChI=1S/C14H21NO3/c1-3-18-14(17)11-7-6-10(2)9-12(11)15-8-4-5-13(15)16/h9,11-12H,3-8H2,1-2H3
InChIKeyZUWZATKXOLXIPE-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.90
Rot. Bonds3

About ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate

ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate (PubChem CID 535134) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
PubChem CID535134
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC(C)=CC1N1CCCC1=O
InChIInChI=1S/C14H21NO3/c1-3-18-14(17)11-7-6-10(2)9-12(11)15-8-4-5-13(15)16/h9,11-12H,3-8H2,1-2H3
InChIKeyZUWZATKXOLXIPE-UHFFFAOYSA-N
XLogP1.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 46846550
ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134991254
Ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134992023
ethyl (1S,5R)-5-butyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate
CID 135005523
Tert-butyl-(6-methoxycarbonyl-3-methylcyclohex-2-en-1-yl)carbamic acid
CID 21653806
3,7-Dimethyloct-6-enyl 1-hexadecyl-5-oxopyrrolidine-3-carboxylate
CID 54457037
7-O-tert-butyl 2-O-ethyl (1R,2S,3S,4S)-3-but-3-enyl-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 11702520
1-O-tert-butyl 3-O-ethyl (2R,3S,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate
CID 11709555
1-O-tert-butyl 3-O-ethyl (2R,3R,3aS,7aS)-2-ethenyl-2,3,3a,4,5,7a-hexahydroindole-1,3-dicarboxylate
CID 12161196
N-tert-butyl-N-(6-methoxycarbonyl-3-methylcyclohex-2-en-1-yl)carbamate
CID 21653805
Methyl 2-[1-(2-cyclopent-2-en-1-ylacetyl)piperidin-2-yl]acetate
CID 54899904
Ethyl 3-cyclohex-3-en-1-yl-3-pyrrolidin-1-ylpropanoate
CID 64529187

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate (CID 535134) is ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC(C)=CC1N1CCCC1=O.
What is the InChIKey of ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate?
The InChIKey is ZUWZATKXOLXIPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-18-14(17)11-7-6-10(2)9-12(11)15-8-4-5-13(15)16/h9,11-12H,3-8H2,1-2H3.
What are the key properties of ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate?
ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate has a molecular weight of 251.33 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-2-(2-oxopyrrolidin-1-yl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 535134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).