tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C20H25F2NO5 — CID 171940569

IUPACtert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1c(F)cc(F)cc1C(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H25F2NO5/c1-20(2,3)28-19(25)23-13-5-11(6-14(23)10-27-9-13)17(24)15-7-12(21)8-16(22)18(15)26-4/h7-8,11,13-14H,5-6,9-10H2,1-4H3
InChIKeyYFWPHJCLJIWIKU-UHFFFAOYSA-N
MW397.42 g/mol
LogP3.57
Rot. Bonds3

About tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171940569) has the molecular formula C20H25F2NO5 and a molecular weight of 397.42 g/mol. Its IUPAC name is tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171940569
Molecular FormulaC20H25F2NO5
Molecular Weight397.42 g/mol
Exact Mass397.17
IUPAC Nametert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCOc1c(F)cc(F)cc1C(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C20H25F2NO5/c1-20(2,3)28-19(25)23-13-5-11(6-14(23)10-27-9-13)17(24)15-7-12(21)8-16(22)18(15)26-4/h7-8,11,13-14H,5-6,9-10H2,1-4H3
InChIKeyYFWPHJCLJIWIKU-UHFFFAOYSA-N
XLogP3.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

tert-butyl 7-(2,4-difluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944404
9H-fluoren-9-ylmethyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940568
tert-butyl 7-[5-fluoro-2-(trifluoromethyl)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949657
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-cyano-5-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946606
tert-butyl 7-(2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944525
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 3-(4,5-difluoro-2-methoxybenzoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940534
tert-butyl 7-(2,6-dimethylpyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943716
tert-butyl 7-(5-fluoro-6-methylpyridine-2-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943816

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171940569) is tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is COc1c(F)cc(F)cc1C(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is YFWPHJCLJIWIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2NO5/c1-20(2,3)28-19(25)23-13-5-11(6-14(23)10-27-9-13)17(24)15-7-12(21)8-16(22)18(15)26-4/h7-8,11,13-14H,5-6,9-10H2,1-4H3.
What are the key properties of tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(3,5-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 397.42 g/mol, XLogP of 3.57, 3 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-difluoro-2-methoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171940569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).