tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C24H42N2O8 — CID 158576626

IUPACtert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2O.CC(C)(C)OC(=O)N1CC2COCC(C1)C2O
InChIInChI=1S/2C12H21NO4/c2*1-12(2,3)17-11(15)13-4-8-6-16-7-9(5-13)10(8)14/h2*8-10,14H,4-7H2,1-3H3
InChIKeyHSSWGUMZRHUDOO-UHFFFAOYSA-N
MW486.61 g/mol
LogP1.72
Rot. Bonds

About tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 158576626) has the molecular formula C24H42N2O8 and a molecular weight of 486.61 g/mol. Its IUPAC name is tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID158576626
Molecular FormulaC24H42N2O8
Molecular Weight486.61 g/mol
Exact Mass486.29
IUPAC Nametert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2COCC(C1)C2O.CC(C)(C)OC(=O)N1CC2COCC(C1)C2O
InChIInChI=1S/2C12H21NO4/c2*1-12(2,3)17-11(15)13-4-8-6-16-7-9(5-13)10(8)14/h2*8-10,14H,4-7H2,1-3H3
InChIKeyHSSWGUMZRHUDOO-UHFFFAOYSA-N
XLogP1.72
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (1S,5S,8S)-8-hydroxy-6-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 154703333
tert-butyl 9-hydroxy-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 22594529
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3aR,7S,7aS)-7-amino-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrole-2-carboxylate
CID 97112114
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 7-fluoro-9-hydroxy-7-methyl-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 115050803
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 158576626) is tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)(C)OC(=O)N1CC2COCC(C1)C2O.CC(C)(C)OC(=O)N1CC2COCC(C1)C2O.
What is the InChIKey of tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is HSSWGUMZRHUDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C12H21NO4/c2*1-12(2,3)17-11(15)13-4-8-6-16-7-9(5-13)10(8)14/h2*8-10,14H,4-7H2,1-3H3.
What are the key properties of tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 1.72, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-hydroxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 158576626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).