tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C25H29NO5 — CID 171945458

IUPACtert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1ccc(Oc3ccccc3)cc1)C2
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-19-13-18(14-20(26)16-29-15-19)23(27)17-9-11-22(12-10-17)30-21-7-5-4-6-8-21/h4-12,18-20H,13-16H2,1-3H3
InChIKeyFTRUUEIOEHRFPJ-UHFFFAOYSA-N
MW423.51 g/mol
LogP5.08
Rot. Bonds4

About tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171945458) has the molecular formula C25H29NO5 and a molecular weight of 423.51 g/mol. Its IUPAC name is tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171945458
Molecular FormulaC25H29NO5
Molecular Weight423.51 g/mol
Exact Mass423.20
IUPAC Nametert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1ccc(Oc3ccccc3)cc1)C2
InChIInChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-19-13-18(14-20(26)16-29-15-19)23(27)17-9-11-22(12-10-17)30-21-7-5-4-6-8-21/h4-12,18-20H,13-16H2,1-3H3
InChIKeyFTRUUEIOEHRFPJ-UHFFFAOYSA-N
XLogP5.08
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.51
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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-[4-(difluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940419
tert-butyl 7-(4-trimethylsilylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941333
tert-butyl 7-(3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939122
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765
tert-butyl 7-(1-methylpyrazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937549
tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947078
tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948857
(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98241786
tert-butyl 7-(2-ethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947151
tert-butyl 7-(4-fluoronaphthalene-1-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949032
tert-butyl 3-[4-(trifluoromethoxy)benzoyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171949186

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171945458) is tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1ccc(Oc3ccccc3)cc1)C2.
What is the InChIKey of tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is FTRUUEIOEHRFPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO5/c1-25(2,3)31-24(28)26-19-13-18(14-20(26)16-29-15-19)23(27)17-9-11-22(12-10-17)30-21-7-5-4-6-8-21/h4-12,18-20H,13-16H2,1-3H3.
What are the key properties of tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 423.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171945458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).