tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate

C19H25NO3 — CID 171972474

IUPACtert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate
SMILESCN1C2C=C(c3cccc(C(=O)OC(C)(C)C)c3)CC1COC2
InChIInChI=1S/C19H25NO3/c1-19(2,3)23-18(21)14-7-5-6-13(8-14)15-9-16-11-22-12-17(10-15)20(16)4/h5-9,16-17H,10-12H2,1-4H3
InChIKeyOXFMJLYTVSLNPX-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate

tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate (PubChem CID 171972474) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate.

Molecular Properties

Compound Nametert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate
PubChem CID171972474
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Nametert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate
SMILESCN1C2C=C(c3cccc(C(=O)OC(C)(C)C)c3)CC1COC2
InChIInChI=1S/C19H25NO3/c1-19(2,3)23-18(21)14-7-5-6-13(8-14)15-9-16-11-22-12-17(10-15)20(16)4/h5-9,16-17H,10-12H2,1-4H3
InChIKeyOXFMJLYTVSLNPX-UHFFFAOYSA-N
XLogP3.13
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(9-methyl-9-azabicyclo[3.3.1]non-2-en-3-yl)benzoate
CID 171972602
9-methyl-7-(3-phenylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973196
tert-butyl 7-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 7-(3-fluorophenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972434
tert-butyl azulene-5-carboxylate
CID 67371592
9-methyl-7-[4-(trifluoromethoxy)phenyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973865
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
7-[4-methoxy-3-(trifluoromethyl)phenyl]-9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171973471
9-methyl-7-(5-phenylthiophen-2-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene
CID 171974362
tert-butyl 7-(3,4-dimethoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970219
2-methyl-6-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)-1,3-benzoxazole
CID 171974718
tert-butyl 7-dibenzofuran-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967753

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate?
The IUPAC name of tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate (CID 171972474) is tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate.
What is the SMILES notation for tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate?
The canonical SMILES for tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate is CN1C2C=C(c3cccc(C(=O)OC(C)(C)C)c3)CC1COC2.
What is the InChIKey of tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate?
The InChIKey is OXFMJLYTVSLNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-19(2,3)23-18(21)14-7-5-6-13(8-14)15-9-16-11-22-12-17(10-15)20(16)4/h5-9,16-17H,10-12H2,1-4H3.
What are the key properties of tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate?
tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate has a molecular weight of 315.41 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(9-methyl-3-oxa-9-azabicyclo[3.3.1]non-6-en-7-yl)benzoate is sourced from PubChem (CID 171972474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).