methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

C11H17NO3 — CID 172628438

IUPACmethyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES[2H]C1C([2H])C2(C)CC(=O)CC1(C)N2C(=O)OC
InChIInChI=1S/C11H17NO3/c1-10-4-5-11(2,7-8(13)6-10)12(10)9(14)15-3/h4-7H2,1-3H3/i4D,5D
InChIKeyFPQHVWHUGYPZRF-KFRNQKGQSA-N
MW213.27 g/mol
LogP1.73
Rot. Bonds

About methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate

methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 172628438) has the molecular formula C11H17NO3 and a molecular weight of 213.27 g/mol. Its IUPAC name is methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Namemethyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID172628438
Molecular FormulaC11H17NO3
Molecular Weight213.27 g/mol
Exact Mass213.13
IUPAC Namemethyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILES[2H]C1C([2H])C2(C)CC(=O)CC1(C)N2C(=O)OC
InChIInChI=1S/C11H17NO3/c1-10-4-5-11(2,7-8(13)6-10)12(10)9(14)15-3/h4-7H2,1-3H3/i4D,5D
InChIKeyFPQHVWHUGYPZRF-KFRNQKGQSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
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 methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 172628438) is methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is [2H]C1C([2H])C2(C)CC(=O)CC1(C)N2C(=O)OC.
What is the InChIKey of methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is FPQHVWHUGYPZRF-KFRNQKGQSA-N. The full InChI is InChI=1S/C11H17NO3/c1-10-4-5-11(2,7-8(13)6-10)12(10)9(14)15-3/h4-7H2,1-3H3/i4D,5D.
What are the key properties of methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate?
methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 213.27 g/mol, XLogP of 1.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6,7-dideuterio-1,5-dimethyl-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 172628438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).