tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

C17H24N2O4 — CID 171972722

IUPACtert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1noc(C)c1C1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O4/c1-10-15(11(2)23-18-10)12-6-13-8-21-9-14(7-12)19(13)16(20)22-17(3,4)5/h6,13-14H,7-9H2,1-5H3
InChIKeyMSIGFLANQVTIFA-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.08
Rot. Bonds1

About tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate

tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (PubChem CID 171972722) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
PubChem CID171972722
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Nametert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
SMILESCc1noc(C)c1C1=CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C17H24N2O4/c1-10-15(11(2)23-18-10)12-6-13-8-21-9-14(7-12)19(13)16(20)22-17(3,4)5/h6,13-14H,7-9H2,1-5H3
InChIKeyMSIGFLANQVTIFA-UHFFFAOYSA-N
XLogP3.08
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(2-fluoro-6-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971937
tert-butyl 7-(1H-pyrazol-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973724
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-fluoro-6-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970614
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-(3-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972444
tert-butyl 7-(3-fluoro-6-methyl-2-pyridinyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171972224
tert-butyl 7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171975221
tert-butyl 7-thiophen-2-yl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973740
tert-butyl 7-(2-chloro-5-methylphenyl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171971948
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The IUPAC name of tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate (CID 171972722) is tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is Cc1noc(C)c1C1=CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
The InChIKey is MSIGFLANQVTIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-10-15(11(2)23-18-10)12-6-13-8-21-9-14(7-12)19(13)16(20)22-17(3,4)5/h6,13-14H,7-9H2,1-5H3.
What are the key properties of tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate?
tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,5-dimethyl-1,2-oxazol-4-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate is sourced from PubChem (CID 171972722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).