tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H25FN2O4 — CID 171943816

IUPACtert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1nc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C19H25FN2O4/c1-11-15(20)5-6-16(21-11)17(23)12-7-13-9-25-10-14(8-12)22(13)18(24)26-19(2,3)4/h5-6,12-14H,7-10H2,1-4H3
InChIKeyUGTDTROXEJSUCE-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.13
Rot. Bonds2

About tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171943816) has the molecular formula C19H25FN2O4 and a molecular weight of 364.42 g/mol. Its IUPAC name is tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171943816
Molecular FormulaC19H25FN2O4
Molecular Weight364.42 g/mol
Exact Mass364.18
IUPAC Nametert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCc1nc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)ccc1F
InChIInChI=1S/C19H25FN2O4/c1-11-15(20)5-6-16(21-11)17(23)12-7-13-9-25-10-14(8-12)22(13)18(24)26-19(2,3)4/h5-6,12-14H,7-10H2,1-4H3
InChIKeyUGTDTROXEJSUCE-UHFFFAOYSA-N
XLogP3.13
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943716
tert-butyl 7-(2-fluoro-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944967
tert-butyl 7-(4-fluoronaphthalene-1-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949032
tert-butyl 7-(2,4-difluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944404
(9-benzyl-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-(5-fluoro-6-methyl-2-pyridinyl)methanone
CID 171943814
tert-butyl 7-(4-trimethylsilylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941333
tert-butyl 7-(5-cyano-2-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946756
tert-butyl 7-(5-fluoropyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950599
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765
tert-butyl 7-(2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944525
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171943816) is tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is Cc1nc(C(=O)C2CC3COCC(C2)N3C(=O)OC(C)(C)C)ccc1F.
What is the InChIKey of tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is UGTDTROXEJSUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN2O4/c1-11-15(20)5-6-16(21-11)17(23)12-7-13-9-25-10-14(8-12)22(13)18(24)26-19(2,3)4/h5-6,12-14H,7-10H2,1-4H3.
What are the key properties of tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 3.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171943816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).