dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

C21H31NO4 — CID 141497991

IUPACdicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCN1C2C=CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1
InChIInChI=1S/C21H31NO4/c1-22-16-12-13-17(22)19(21(24)26-15-10-6-3-7-11-15)18(16)20(23)25-14-8-4-2-5-9-14/h12-19H,2-11H2,1H3
InChIKeyJADPVVIIZRQBFQ-UHFFFAOYSA-N
MW361.48 g/mol
LogP3.22
Rot. Bonds4

About dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate

dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (PubChem CID 141497991) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
PubChem CID141497991
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Namedicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
SMILESCN1C2C=CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1
InChIInChI=1S/C21H31NO4/c1-22-16-12-13-17(22)19(21(24)26-15-10-6-3-7-11-15)18(16)20(23)25-14-8-4-2-5-9-14/h12-19H,2-11H2,1H3
InChIKeyJADPVVIIZRQBFQ-UHFFFAOYSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The IUPAC name of dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate (CID 141497991) is dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate.
What is the SMILES notation for dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The canonical SMILES for dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is CN1C2C=CC1C(C(=O)OC1CCCCC1)C2C(=O)OC1CCCCC1.
What is the InChIKey of dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
The InChIKey is JADPVVIIZRQBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO4/c1-22-16-12-13-17(22)19(21(24)26-15-10-6-3-7-11-15)18(16)20(23)25-14-8-4-2-5-9-14/h12-19H,2-11H2,1H3.
What are the key properties of dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate?
dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate has a molecular weight of 361.48 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexyl 7-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate is sourced from PubChem (CID 141497991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).