ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

C13H21NO2 — CID 134992023

IUPACethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=CC1N1CCCC1
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)11-7-3-4-8-12(11)14-9-5-6-10-14/h4,8,11-12H,2-3,5-7,9-10H2,1H3
InChIKeyIOFMPIUATDZALC-UHFFFAOYSA-N
MW223.32 g/mol
LogP1.98
Rot. Bonds3

About ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate

ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (PubChem CID 134992023) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
PubChem CID134992023
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nameethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CCC=CC1N1CCCC1
InChIInChI=1S/C13H21NO2/c1-2-16-13(15)11-7-3-4-8-12(11)14-9-5-6-10-14/h4,8,11-12H,2-3,5-7,9-10H2,1H3
InChIKeyIOFMPIUATDZALC-UHFFFAOYSA-N
XLogP1.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.98
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

(4R,5S)-5-Methyl-4-[(E)-3-((R)-1-methyl-piperidin-2-yl)-allyl]-dihydro-furan-2-one
CID 15038486
7-O-tert-butyl 2-O-ethyl 7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 46846550
methyl (1R,5R)-5-(diethylamino)cyclohex-3-ene-1-carboxylate
CID 10954841
diethyl (1S,6S,7S)-9-azabicyclo[4.2.1]nona-2,4-diene-7,9-dicarboxylate
CID 11780407
methyl (1R,5S)-5-(diethylamino)cyclohex-3-ene-1-carboxylate
CID 134900442
Methyl 6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134979743
ethyl (1R,6S)-6-(2,6-dimethylhept-5-enyl)-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134979914
methyl (5R,6R)-5-methyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134980713
Methyl 5,5-dimethyl-6-pyrrolidin-1-ylcyclohex-2-ene-1-carboxylate
CID 134980803
Methyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980809
methyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134980810
ethyl (1R,6S)-6-methyl-2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate
CID 134991254

Frequently Asked Questions

What is the IUPAC name of ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate (CID 134992023) is ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1CCC=CC1N1CCCC1.
What is the InChIKey of ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is IOFMPIUATDZALC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-2-16-13(15)11-7-3-4-8-12(11)14-9-5-6-10-14/h4,8,11-12H,2-3,5-7,9-10H2,1H3.
What are the key properties of ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate?
ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-pyrrolidin-1-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 134992023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).