tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H28N2O4 — CID 171943716

IUPACtert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)c(C)n1
InChIInChI=1S/C20H28N2O4/c1-12-6-7-17(13(2)21-12)18(23)14-8-15-10-25-11-16(9-14)22(15)19(24)26-20(3,4)5/h6-7,14-16H,8-11H2,1-5H3
InChIKeyIIDQDBQLRUFANN-UHFFFAOYSA-N
MW360.45 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171943716) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171943716
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nametert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)c(C)n1
InChIInChI=1S/C20H28N2O4/c1-12-6-7-17(13(2)21-12)18(23)14-8-15-10-25-11-16(9-14)22(15)19(24)26-20(3,4)5/h6-7,14-16H,8-11H2,1-5H3
InChIKeyIIDQDBQLRUFANN-UHFFFAOYSA-N
XLogP3.30
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(2-fluoro-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944967
tert-butyl 7-(2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944525
tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943816
tert-butyl 7-(2,4-difluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944404
tert-butyl 7-(isoquinoline-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941900
tert-butyl 7-(4-fluoronaphthalene-1-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949032
tert-butyl 7-(4-trimethylsilylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941333
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765
tert-butyl 7-(2-ethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947151
tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949157
tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949657
tert-butyl 7-(1-methylpyrazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937549

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171943716) is tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1ccc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)c(C)n1.
What is the InChIKey of tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is IIDQDBQLRUFANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-12-6-7-17(13(2)21-12)18(23)14-8-15-10-25-11-16(9-14)22(15)19(24)26-20(3,4)5/h6-7,14-16H,8-11H2,1-5H3.
What are the key properties of tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171943716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).