tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H25NO5 — CID 171960069

IUPACtert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H25NO5/c1-18(2,3)25-17(21)20-13-5-6-14(20)10-19(22,9-13)12-4-7-15-16(8-12)24-11-23-15/h4,7-8,13-14,22H,5-6,9-11H2,1-3H3
InChIKeyUSJJZXVJBLZAJG-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.16
Rot. Bonds1

About tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171960069) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID171960069
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Nametert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc3c(c1)OCO3)C2
InChIInChI=1S/C19H25NO5/c1-18(2,3)25-17(21)20-13-5-6-14(20)10-19(22,9-13)12-4-7-15-16(8-12)24-11-23-15/h4,7-8,13-14,22H,5-6,9-11H2,1-3H3
InChIKeyUSJJZXVJBLZAJG-UHFFFAOYSA-N
XLogP3.16
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171963024
tert-butyl 3-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959326
tert-butyl 3-[4-(dimethylamino)phenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960393
tert-butyl 3-hydroxy-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171963312
tert-butyl 3-(4-ethenylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958890
3-[(1R,5R)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-tert-butyl-1H-pyridin-2-one
CID 98138449
3-[(1R,5S)-3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]-6-tert-butyl-1H-pyridin-2-one
CID 51584038
tert-butyl 3-(3-cyano-4-fluorophenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171960968
tert-butyl 3-[3-(cyanomethyl)-4-fluorophenyl]-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171954264
tert-butyl 3-(4-ethoxyphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171961117
tert-butyl 3-hydroxy-3-pyrimidin-5-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 67463235
tert-butyl 3-hydroxy-3-(2-methoxyquinolin-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171957302

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171960069) is tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(O)(c1ccc3c(c1)OCO3)C2.
What is the InChIKey of tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is USJJZXVJBLZAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-18(2,3)25-17(21)20-13-5-6-14(20)10-19(22,9-13)12-4-7-15-16(8-12)24-11-23-15/h4,7-8,13-14,22H,5-6,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-benzodioxol-5-yl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171960069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).