2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C11H17NO3 — CID 158026651

IUPAC2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES[2H]C([2H])(C)COC(=O)N1C2CCC1CC(=O)C2
InChIInChI=1S/C11H17NO3/c1-2-5-15-11(14)12-8-3-4-9(12)7-10(13)6-8/h8-9H,2-7H2,1H3/i2D2
InChIKeyZAXLXDYVWUQSKI-CBTSVUPCSA-N
MW213.27 g/mol
LogP1.73
Rot. Bonds2

About 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 158026651) has the molecular formula C11H17NO3 and a molecular weight of 213.27 g/mol. Its IUPAC name is 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Name2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID158026651
Molecular FormulaC11H17NO3
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Name2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES[2H]C([2H])(C)COC(=O)N1C2CCC1CC(=O)C2
InChIInChI=1S/C11H17NO3/c1-2-5-15-11(14)12-8-3-4-9(12)7-10(13)6-8/h8-9H,2-7H2,1H3/i2D2
InChIKeyZAXLXDYVWUQSKI-CBTSVUPCSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.27
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

butyl 7-oxo-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 155046958
ethenyl (1R,5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59637116
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
ethyl 3-hydroxyimino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58346840
butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
tert-butyl (1S,5S)-3-oxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 86811260
butyl 3-(2-ethoxy-2-oxoethylidene)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 166549793
ethyl 2-(3-oxo-8-azabicyclo[3.2.1]octan-8-yl)acetate
CID 62739790
propyl 3-propan-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59598948
8-azabicyclo[3.2.1]octan-3-one;tert-butyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate;dichloromethane;hydrochloride
CID 158829702
butyl (1S,5R)-spiro[8-azabicyclo[3.2.1]octane-3,3'-azetidine]-8-carboxylate
CID 175936320
8-(2,2,2-trifluoroacetyl)-8-azabicyclo[3.2.1]octan-3-one
CID 15252306

Frequently Asked Questions

What is the IUPAC name of 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 158026651) is 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is [2H]C([2H])(C)COC(=O)N1C2CCC1CC(=O)C2.
What is the InChIKey of 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is ZAXLXDYVWUQSKI-CBTSVUPCSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-5-15-11(14)12-8-3-4-9(12)7-10(13)6-8/h8-9H,2-7H2,1H3/i2D2.
What are the key properties of 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 213.27 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dideuteriopropyl 3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 158026651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).