2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

C13H21NO4 — CID 172839315

IUPAC2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILES[2H]C([2H])([2H])[C@@]12C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1C2
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-8(10(15)17-5)6-13(4)7-9(13)14/h8-9H,6-7H2,1-5H3/t8-,9+,13-/m0/s1/i4D3
InChIKeyWOTPZHCQCQHTMH-ANROCAKLSA-N
MW258.33 g/mol
LogP1.95
Rot. Bonds2

About 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate

2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (PubChem CID 172839315) has the molecular formula C13H21NO4 and a molecular weight of 258.33 g/mol. Its IUPAC name is 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
PubChem CID172839315
Molecular FormulaC13H21NO4
Molecular Weight258.33 g/mol
Exact Mass258.17
IUPAC Name2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
SMILES[2H]C([2H])([2H])[C@@]12C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1C2
InChIInChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-8(10(15)17-5)6-13(4)7-9(13)14/h8-9H,6-7H2,1-5H3/t8-,9+,13-/m0/s1/i4D3
InChIKeyWOTPZHCQCQHTMH-ANROCAKLSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.33
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-O-tert-butyl 3-O-methyl (1S,3S,5S)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-methyl-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate;methane
CID 158948654
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxy-4,4-dimethylpyrrolidine-1,2-dicarboxylate
CID 10378583
1-O-tert-butyl 2-O-methyl (5S)-4,4-difluoro-5-iodopyrrolidine-1,2-dicarboxylate
CID 177206838
2-O-tert-butyl 3-O-methyl (3S)-1-hydroxy-2-azaspiro[4.4]nonane-2,3-dicarboxylate
CID 130400752
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
CID 71244415
3-O,4-O-ditert-butyl 2-O-methyl (2S,3aS,8bR)-8b-[(2S,3aS,8bR)-2-methoxycarbonyl-3,4-bis[(2-methylpropan-2-yl)oxycarbonyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-2,3,4-tricarboxylate
CID 102390795
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O,4-O-dimethyl (2S)-5-hydroxypyrrolidine-1,2,4-tricarboxylate
CID 11162473
3-O-tert-butyl 4-O-methyl (4R)-2-tert-butyl-1,3-oxazolidine-3,4-dicarboxylate
CID 70948298
1-O-tert-butyl 2-O-methyl (2S,5S)-5-formylpyrrolidine-1,2-dicarboxylate
CID 10445185
1-O-tert-butyl 2-O-methyl 5-(3,3-difluoropropyl)pyrrolidine-1,2-dicarboxylate
CID 174321735

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate (CID 172839315) is 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is [2H]C([2H])([2H])[C@@]12C[C@@H](C(=O)OC)N(C(=O)OC(C)(C)C)[C@@H]1C2.
What is the InChIKey of 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
The InChIKey is WOTPZHCQCQHTMH-ANROCAKLSA-N. The full InChI is InChI=1S/C13H21NO4/c1-12(2,3)18-11(16)14-8(10(15)17-5)6-13(4)7-9(13)14/h8-9H,6-7H2,1-5H3/t8-,9+,13-/m0/s1/i4D3.
What are the key properties of 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate?
2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate has a molecular weight of 258.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3-O-methyl (1R,3S,5R)-5-(trideuteriomethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate is sourced from PubChem (CID 172839315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).