tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

C14H25NO2 — CID 88949893

IUPACtert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES[2H]C([2H])([2H])C1(C)[C@@H]2[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C14H25NO2/c1-7-10-11-9(14(11,5)6)8-15(10)12(16)17-13(2,3)4/h9-11H,7-8H2,1-6H3/t9-,10+,11-/m0/s1/i5D3/t9-,10+,11-,14?
InChIKeyIPJLQFCQIIIYGO-IHODSNPQSA-N
MW242.38 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 88949893) has the molecular formula C14H25NO2 and a molecular weight of 242.38 g/mol. Its IUPAC name is tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID88949893
Molecular FormulaC14H25NO2
Molecular Weight242.38 g/mol
Exact Mass242.21
IUPAC Nametert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILES[2H]C([2H])([2H])C1(C)[C@@H]2[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@@H]21
InChIInChI=1S/C14H25NO2/c1-7-10-11-9(14(11,5)6)8-15(10)12(16)17-13(2,3)4/h9-11H,7-8H2,1-6H3/t9-,10+,11-/m0/s1/i5D3/t9-,10+,11-,14?
InChIKeyIPJLQFCQIIIYGO-IHODSNPQSA-N
XLogP3.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.38
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R,3R)-3-(aminomethyl)-2-ethylazetidine-1-carboxylate
CID 163850757
tert-butyl 6,6-dimethyl-2-(propan-2-ylcarbamoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 158352188
tert-butyl (2R,3R)-3-ethyl-2-propylazetidine-1-carboxylate
CID 130927966
tert-butyl (2R,3S)-2-ethyl-3-methylpyrrolidine-1-carboxylate
CID 170139098
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
(2S,4R)-4-hydroxy-3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 10611281
(1R,2S,5S)-6,6-dimethyl-3-(2-methylpentan-2-yloxycarbonyl)-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 166891660
3-O-tert-butyl 2-O-methyl (1R,2S,5S)-spiro[3-azabicyclo[3.1.0]hexane-6,1'-cyclopentane]-2,3-dicarboxylate
CID 168976316
tert-butyl 3-(bromomethyl)-2-ethylpyrrolidine-1-carboxylate
CID 131021142
tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate
CID 169255149

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 88949893) is tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is [2H]C([2H])([2H])C1(C)[C@@H]2[C@@H](CC)N(C(=O)OC(C)(C)C)C[C@@H]21.
What is the InChIKey of tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is IPJLQFCQIIIYGO-IHODSNPQSA-N. The full InChI is InChI=1S/C14H25NO2/c1-7-10-11-9(14(11,5)6)8-15(10)12(16)17-13(2,3)4/h9-11H,7-8H2,1-6H3/t9-,10+,11-/m0/s1/i5D3/t9-,10+,11-,14?.
What are the key properties of tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 242.38 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5S)-2-ethyl-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 88949893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).