tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C21H26N2O3 — CID 171969883

IUPACtert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1nc2cc(C3=CC4CCCC(C3)N4C(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C21H26N2O3/c1-13-22-18-12-14(8-9-19(18)25-13)15-10-16-6-5-7-17(11-15)23(16)20(24)26-21(2,3)4/h8-10,12,16-17H,5-7,11H2,1-4H3
InChIKeyIVRDOPWPLMBDMF-UHFFFAOYSA-N
MW354.45 g/mol
LogP5.08
Rot. Bonds1

About tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171969883) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171969883
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Nametert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCc1nc2cc(C3=CC4CCCC(C3)N4C(=O)OC(C)(C)C)ccc2o1
InChIInChI=1S/C21H26N2O3/c1-13-22-18-12-14(8-9-19(18)25-13)15-10-16-6-5-7-17(11-15)23(16)20(24)26-21(2,3)4/h8-10,12,16-17H,5-7,11H2,1-4H3
InChIKeyIVRDOPWPLMBDMF-UHFFFAOYSA-N
XLogP5.08
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.45
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(3-fluorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972526
tert-butyl 3-(3-propan-2-ylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970590
tert-butyl 3-[3-(1,3-dioxolan-2-yl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969306
tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970313
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970763
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969463
tert-butyl 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968881
tert-butyl 3-(2-methoxy-4-methylphenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970515

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171969883) is tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is Cc1nc2cc(C3=CC4CCCC(C3)N4C(=O)OC(C)(C)C)ccc2o1.
What is the InChIKey of tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is IVRDOPWPLMBDMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-13-22-18-12-14(8-9-19(18)25-13)15-10-16-6-5-7-17(11-15)23(16)20(24)26-21(2,3)4/h8-10,12,16-17H,5-7,11H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 354.45 g/mol, XLogP of 5.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171969883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).