ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate

C18H29NO5 — CID 58094718

IUPACditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC2CCCC(C1=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-17(2,3)23-15(21)12-10-11-8-7-9-13(14(12)20)19(11)16(22)24-18(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyAHUHZTIXQGECRJ-UHFFFAOYSA-N
MW339.43 g/mol
LogP3.08
Rot. Bonds1

About ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate

ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate (PubChem CID 58094718) has the molecular formula C18H29NO5 and a molecular weight of 339.43 g/mol. Its IUPAC name is ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
PubChem CID58094718
Molecular FormulaC18H29NO5
Molecular Weight339.43 g/mol
Exact Mass339.20
IUPAC Nameditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CC2CCCC(C1=O)N2C(=O)OC(C)(C)C
InChIInChI=1S/C18H29NO5/c1-17(2,3)23-15(21)12-10-11-8-7-9-13(14(12)20)19(11)16(22)24-18(4,5)6/h11-13H,7-10H2,1-6H3
InChIKeyAHUHZTIXQGECRJ-UHFFFAOYSA-N
XLogP3.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.43
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (5R)-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 169176648
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
tert-butyl (5S)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 131632259
tert-butyl 8-azabicyclo[3.2.1]octane-8-carboxylate
CID 69350476
tert-butyl 6-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155892056
9-[(2-methylpropan-2-yl)oxycarbonyl]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 121229883
tert-butyl 6-(hydroxymethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 70031713
tert-butyl 3-hydrazinyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951229
tert-butyl 3-(2-hydroxyethyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396485
tert-butyl 3-oxo-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937042
tert-butyl (5R)-3-hydroxyimino-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 161035412
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate?
The IUPAC name of ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate (CID 58094718) is ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate?
The canonical SMILES for ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate is CC(C)(C)OC(=O)C1CC2CCCC(C1=O)N2C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate?
The InChIKey is AHUHZTIXQGECRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO5/c1-17(2,3)23-15(21)12-10-11-8-7-9-13(14(12)20)19(11)16(22)24-18(4,5)6/h11-13H,7-10H2,1-6H3.
What are the key properties of ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate?
ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate has a molecular weight of 339.43 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-oxo-9-azabicyclo[3.3.1]nonane-3,9-dicarboxylate is sourced from PubChem (CID 58094718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).