tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate

C21H31NO4 — CID 123350824

IUPACtert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1(C)CC2.COC(=O)C12C=CC(CC1)C2
InChIInChI=1S/C12H19NO2.C9H12O2/c1-11(2,3)15-10(14)13-9-5-7-12(13,4)8-6-9;1-11-8(10)9-4-2-7(6-9)3-5-9/h5,7,9H,6,8H2,1-4H3;2,4,7H,3,5-6H2,1H3
InChIKeyNVVBIARDZWLHQA-UHFFFAOYSA-N
MW361.48 g/mol
LogP4.23
Rot. Bonds1

About tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate

tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate (PubChem CID 123350824) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
PubChem CID123350824
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Nametert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=CC1(C)CC2.COC(=O)C12C=CC(CC1)C2
InChIInChI=1S/C12H19NO2.C9H12O2/c1-11(2,3)15-10(14)13-9-5-7-12(13,4)8-6-9;1-11-8(10)9-4-2-7(6-9)3-5-9/h5,7,9H,6,8H2,1-4H3;2,4,7H,3,5-6H2,1H3
InChIKeyNVVBIARDZWLHQA-UHFFFAOYSA-N
XLogP4.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate?
The IUPAC name of tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate (CID 123350824) is tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate is CC(C)(C)OC(=O)N1C2C=CC1(C)CC2.COC(=O)C12C=CC(CC1)C2.
What is the InChIKey of tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate?
The InChIKey is NVVBIARDZWLHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2.C9H12O2/c1-11(2,3)15-10(14)13-9-5-7-12(13,4)8-6-9;1-11-8(10)9-4-2-7(6-9)3-5-9/h5,7,9H,6,8H2,1-4H3;2,4,7H,3,5-6H2,1H3.
What are the key properties of tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate?
tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate has a molecular weight of 361.48 g/mol, XLogP of 4.23, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-methyl-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate;methyl bicyclo[2.2.1]hept-2-ene-1-carboxylate is sourced from PubChem (CID 123350824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).