tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

C19H24N2O4 — CID 171970763

IUPACtert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccc([N+](=O)[O-])c3)CC1CCC2
InChIInChI=1S/C19H24N2O4/c1-19(2,3)25-18(22)20-15-7-5-8-16(20)12-14(11-15)13-6-4-9-17(10-13)21(23)24/h4,6,9-11,15-16H,5,7-8,12H2,1-3H3
InChIKeyIBZAABUWVGLWCC-UHFFFAOYSA-N
MW344.41 g/mol
LogP4.54
Rot. Bonds2

About tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate

tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (PubChem CID 171970763) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
PubChem CID171970763
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Nametert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2C=C(c3cccc([N+](=O)[O-])c3)CC1CCC2
InChIInChI=1S/C19H24N2O4/c1-19(2,3)25-18(22)20-15-7-5-8-16(20)12-14(11-15)13-6-4-9-17(10-13)21(23)24/h4,6,9-11,15-16H,5,7-8,12H2,1-3H3
InChIKeyIBZAABUWVGLWCC-UHFFFAOYSA-N
XLogP4.54
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-hydroxyphenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973422
tert-butyl 3-(9H-fluoren-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171967728
tert-butyl 3-(3,4-difluorophenyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171972539
tert-butyl 3-[3-(hydroxymethyl)-4-methoxyphenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171970313
tert-butyl 3-(6-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972695
tert-butyl 3-(2-methyl-1,3-benzoxazol-5-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171969883
tert-butyl 3-[4-(2-methoxyethoxy)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968912
tert-butyl 3-[3-fluoro-5-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171968881
tert-butyl 3-(2,4-dichlorophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171972132

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The IUPAC name of tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate (CID 171970763) is tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The canonical SMILES for tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is CC(C)(C)OC(=O)N1C2C=C(c3cccc([N+](=O)[O-])c3)CC1CCC2.
What is the InChIKey of tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
The InChIKey is IBZAABUWVGLWCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-19(2,3)25-18(22)20-15-7-5-8-16(20)12-14(11-15)13-6-4-9-17(10-13)21(23)24/h4,6,9-11,15-16H,5,7-8,12H2,1-3H3.
What are the key properties of tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate?
tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 4.54, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-nitrophenyl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate is sourced from PubChem (CID 171970763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).