9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

C14H23NO5 — CID 122411578

IUPAC9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCOC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(17)15-10-5-9(12(16)18-4)6-11(15)8-19-7-10/h9-11H,5-8H2,1-4H3
InChIKeyUUIAWYLQFAYJMO-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.57
Rot. Bonds1

About 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate

9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (PubChem CID 122411578) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.

Molecular Properties

Compound Name9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
PubChem CID122411578
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
SMILESCOC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-14(2,3)20-13(17)15-10-5-9(12(16)18-4)6-11(15)8-19-7-10/h9-11H,5-8H2,1-4H3
InChIKeyUUIAWYLQFAYJMO-UHFFFAOYSA-N
XLogP1.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate with MolForge

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Related Compounds

(1R,5R)-9-[(2-methylpropan-2-yl)oxycarbonyl]-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 98241786
tert-butyl 7-(cyclopentanecarbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938788
tert-butyl 7-(4,4-dimethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937987
tert-butyl 7-(aminomethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 117275876
tert-butyl 7-(sulfanylmethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937337
tert-butyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938642
tert-butyl 7-(3-ethylpentanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938011
tert-butyl 3-(oxetan-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 169121258
tert-butyl 7-(furan-3-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938765
tert-butyl 7-[3-(2-ethoxyethoxy)propanoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171945284
tert-butyl 7-(benzylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 18507079
tert-butyl 7-[4-[(2-methylpropan-2-yl)oxy]benzoyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949157

Frequently Asked Questions

What is the IUPAC name of 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The IUPAC name of 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate (CID 122411578) is 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate.
What is the SMILES notation for 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The canonical SMILES for 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is COC(=O)C1CC2COCC(C1)N2C(=O)OC(C)(C)C.
What is the InChIKey of 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
The InChIKey is UUIAWYLQFAYJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-14(2,3)20-13(17)15-10-5-9(12(16)18-4)6-11(15)8-19-7-10/h9-11H,5-8H2,1-4H3.
What are the key properties of 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate?
9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-O-tert-butyl 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate is sourced from PubChem (CID 122411578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).