methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

C16H27NO3 — CID 58519754

IUPACmethyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILES[2H]C([2H])([2H])C(C)([C@H](C)C(=O)N1C[C@H]2[C@@H](C1C(=O)OC)C2(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C16H27NO3/c1-9(15(2,3)4)13(18)17-8-10-11(16(10,5)6)12(17)14(19)20-7/h9-12H,8H2,1-7H3/t9-,10+,11+,12?/m1/s1/i2D3,3D3
InChIKeyHKROYSJGPYKMGZ-HDOZDDAQSA-N
MW287.43 g/mol
LogP2.32
Rot. Bonds2

About methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58519754) has the molecular formula C16H27NO3 and a molecular weight of 287.43 g/mol. Its IUPAC name is methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58519754
Molecular FormulaC16H27NO3
Molecular Weight287.43 g/mol
Exact Mass287.24
IUPAC Namemethyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILES[2H]C([2H])([2H])C(C)([C@H](C)C(=O)N1C[C@H]2[C@@H](C1C(=O)OC)C2(C)C)C([2H])([2H])[2H]
InChIInChI=1S/C16H27NO3/c1-9(15(2,3)4)13(18)17-8-10-11(16(10,5)6)12(17)14(19)20-7/h9-12H,8H2,1-7H3/t9-,10+,11+,12?/m1/s1/i2D3,3D3
InChIKeyHKROYSJGPYKMGZ-HDOZDDAQSA-N
XLogP2.32
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58519754) is methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is [2H]C([2H])([2H])C(C)([C@H](C)C(=O)N1C[C@H]2[C@@H](C1C(=O)OC)C2(C)C)C([2H])([2H])[2H].
What is the InChIKey of methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is HKROYSJGPYKMGZ-HDOZDDAQSA-N. The full InChI is InChI=1S/C16H27NO3/c1-9(15(2,3)4)13(18)17-8-10-11(16(10,5)6)12(17)14(19)20-7/h9-12H,8H2,1-7H3/t9-,10+,11+,12?/m1/s1/i2D3,3D3.
What are the key properties of methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 287.43 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-2,3-dimethyl-3-(trideuteriomethyl)butanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58519754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).