dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C15H21NO4 — CID 141497976

IUPACdimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C=CC1N2C1CCCC1
InChIInChI=1S/C15H21NO4/c1-19-14(17)12-10-7-8-11(13(12)15(18)20-2)16(10)9-5-3-4-6-9/h7-13H,3-6H2,1-2H3
InChIKeyLJYJFNYLIVZCGS-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.13
Rot. Bonds3

About dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497976) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497976
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Namedimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2C=CC1N2C1CCCC1
InChIInChI=1S/C15H21NO4/c1-19-14(17)12-10-7-8-11(13(12)15(18)20-2)16(10)9-5-3-4-6-9/h7-13H,3-6H2,1-2H3
InChIKeyLJYJFNYLIVZCGS-UHFFFAOYSA-N
XLogP1.13
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
7-[(2-Methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 58724221
Dimethyl 7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270756
Dimethyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 86270759
7-O-tert-butyl 2-O-methyl (1S,2S,4S)-7-azabicyclo[2.2.1]hept-5-ene-2,7-dicarboxylate
CID 132493391
Dimethyl 1-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497969
Dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497972
Dimethyl 2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497974
Dimethyl 1-chloro-2,7-dimethyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497975
Dimethyl 1-chloro-7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497978

Frequently Asked Questions

What is the IUPAC name of dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497976) is dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is COC(=O)C1C(C(=O)OC)C2C=CC1N2C1CCCC1.
What is the InChIKey of dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is LJYJFNYLIVZCGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-19-14(17)12-10-7-8-11(13(12)15(18)20-2)16(10)9-5-3-4-6-9/h7-13H,3-6H2,1-2H3.
What are the key properties of dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 279.34 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).