tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C19H25NO3 — CID 171972444

IUPACtert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cccc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H25NO3/c1-13-6-5-7-14(8-13)15-9-16-11-22-12-17(10-15)20(16)18(21)23-19(2,3)4/h5-9,16-17H,10-12H2,1-4H3
InChIKeyFRGKXGNQBLLKJD-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.79
Rot. Bonds1

About tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171972444) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171972444
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1cccc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)c1
InChIInChI=1S/C19H25NO3/c1-13-6-5-7-14(8-13)15-9-16-11-22-12-17(10-15)20(16)18(21)23-19(2,3)4/h5-9,16-17H,10-12H2,1-4H3
InChIKeyFRGKXGNQBLLKJD-UHFFFAOYSA-N
XLogP3.79
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl 7-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967256
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219
tert-butyl 7-(4-fluoro-3,5-dimethylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970447
tert-butyl 7-(2-chloro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971948
tert-butyl 7-dibenzofuran-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967753
tert-butyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971937
tert-butyl 7-(6-methyl-3-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972645
tert-butyl 7-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969108
tert-butyl 7-(3-fluoro-2-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971939
tert-butyl 7-[4-(2-methylpropyl)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970184
tert-butyl 7-(2-cyano-4-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971906

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171972444) is tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1cccc(C2=CC3COCC(C2)N3C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is FRGKXGNQBLLKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-13-6-5-7-14(8-13)15-9-16-11-22-12-17(10-15)20(16)18(21)23-19(2,3)4/h5-9,16-17H,10-12H2,1-4H3.
What are the key properties of tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 315.41 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171972444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).