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

C21H33NO4 — CID 141497986

IUPACdibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C(C(=O)OCCCC)C2C=CC1N2C1CCCC1
InChIInChI=1S/C21H33NO4/c1-3-5-13-25-20(23)18-16-11-12-17(22(16)15-9-7-8-10-15)19(18)21(24)26-14-6-4-2/h11-12,15-19H,3-10,13-14H2,1-2H3
InChIKeyRGOWSVYSEXDERM-UHFFFAOYSA-N
MW363.50 g/mol
LogP3.47
Rot. Bonds9

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

dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497986) has the molecular formula C21H33NO4 and a molecular weight of 363.50 g/mol. Its IUPAC name is dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497986
Molecular FormulaC21H33NO4
Molecular Weight363.50 g/mol
Exact Mass363.24
IUPAC Namedibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCCCCOC(=O)C1C(C(=O)OCCCC)C2C=CC1N2C1CCCC1
InChIInChI=1S/C21H33NO4/c1-3-5-13-25-20(23)18-16-11-12-17(22(16)15-9-7-8-10-15)19(18)21(24)26-14-6-4-2/h11-12,15-19H,3-10,13-14H2,1-2H3
InChIKeyRGOWSVYSEXDERM-UHFFFAOYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497986) is dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CCCCOC(=O)C1C(C(=O)OCCCC)C2C=CC1N2C1CCCC1.
What is the InChIKey of dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is RGOWSVYSEXDERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO4/c1-3-5-13-25-20(23)18-16-11-12-17(22(16)15-9-7-8-10-15)19(18)21(24)26-14-6-4-2/h11-12,15-19H,3-10,13-14H2,1-2H3.
What are the key properties of dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 363.50 g/mol, XLogP of 3.47, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibutyl 7-cyclopentyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).