tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C22H29NO6 — CID 171948857

IUPACtert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1ccc3c(c1)OCCCO3)C2
InChIInChI=1S/C22H29NO6/c1-22(2,3)29-21(25)23-16-9-15(10-17(23)13-26-12-16)20(24)14-5-6-18-19(11-14)28-8-4-7-27-18/h5-6,11,15-17H,4,7-10,12-13H2,1-3H3
InChIKeyISPBYJMCXWXWOQ-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.45
Rot. Bonds2

About tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171948857) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171948857
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Nametert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1ccc3c(c1)OCCCO3)C2
InChIInChI=1S/C22H29NO6/c1-22(2,3)29-21(25)23-16-9-15(10-17(23)13-26-12-16)20(24)14-5-6-18-19(11-14)28-8-4-7-27-18/h5-6,11,15-17H,4,7-10,12-13H2,1-3H3
InChIKeyISPBYJMCXWXWOQ-UHFFFAOYSA-N
XLogP3.45
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Launch Full Analysis

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-trimethylsilylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171941333
tert-butyl 7-(3-methoxy-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947078
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765
tert-butyl 7-(4-phenoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945458
tert-butyl 7-(1-methylpyrazole-4-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937549
tert-butyl 7-[4-(difluoromethoxy)benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940419
tert-butyl 7-(5-fluoropyridine-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950599
tert-butyl 7-(3-phenylmethoxybenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171939122
tert-butyl 7-(2,5-dimethylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944525
tert-butyl 7-(2-cyano-5-fluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171946606
tert-butyl 7-(2,4-difluorobenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944404

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171948857) is tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CC(C)(C)OC(=O)N1C2COCC1CC(C(=O)c1ccc3c(c1)OCCCO3)C2.
What is the InChIKey of tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is ISPBYJMCXWXWOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-22(2,3)29-21(25)23-16-9-15(10-17(23)13-26-12-16)20(24)14-5-6-18-19(11-14)28-8-4-7-27-18/h5-6,11,15-17H,4,7-10,12-13H2,1-3H3.
What are the key properties of tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 3.45, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171948857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).