benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H25NO6 — CID 171956430

IUPACbenzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C23H25NO6/c25-22(30-13-16-4-2-1-3-5-16)24-18-11-23(26,12-19(24)15-27-14-18)17-6-7-20-21(10-17)29-9-8-28-20/h1-7,10,18-19,26H,8-9,11-15H2
InChIKeyWHHBZIJUQJWEAX-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.85
Rot. Bonds3

About benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956430) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956430
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Namebenzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccc3c(c1)OCCO3)C2
InChIInChI=1S/C23H25NO6/c25-22(30-13-16-4-2-1-3-5-16)24-18-11-23(26,12-19(24)15-27-14-18)17-6-7-20-21(10-17)29-9-8-28-20/h1-7,10,18-19,26H,8-9,11-15H2
InChIKeyWHHBZIJUQJWEAX-UHFFFAOYSA-N
XLogP2.85
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate with MolForge

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Related Compounds

benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451
benzyl 7-(3,4-difluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958499
benzyl 7-hydroxy-7-(4-methoxyphenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958407
benzyl 7-(3-fluoro-4-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171961632
benzyl 7-hydroxy-7-[2-(trifluoromethyl)-4-pyridinyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954361
benzyl 7-(3-cyano-5-fluorophenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171960865
benzyl 7-(3,4-difluoro-5-methoxyphenyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171954808
benzyl 7-hydroxy-7-(2,3,5-trifluorophenyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962513
benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171967715
benzyl 7-[(3-fluorophenyl)methyl]-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959059
benzyl 7-(3,5-dimethyl-2-pyridinyl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957888
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956442

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956430) is benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2COCC1CC(O)(c1ccc3c(c1)OCCO3)C2.
What is the InChIKey of benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is WHHBZIJUQJWEAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c25-22(30-13-16-4-2-1-3-5-16)24-18-11-23(26,12-19(24)15-27-14-18)17-6-7-20-21(10-17)29-9-8-28-20/h1-7,10,18-19,26H,8-9,11-15H2.
What are the key properties of benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 411.45 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxy-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).