methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate

C15H25NO3 — CID 58771757

IUPACmethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)CC(C)(C)C)C2(C)C
InChIInChI=1S/C15H25NO3/c1-14(2,3)7-10(17)16-8-9-11(15(9,4)5)12(16)13(18)19-6/h9,11-12H,7-8H2,1-6H3/t9-,11-,12-/m0/s1
InChIKeyCFGUIIORUMKUJT-DLOVCJGASA-N
MW267.37 g/mol
LogP2.08
Rot. Bonds2

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

methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 58771757) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID58771757
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Namemethyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)CC(C)(C)C)C2(C)C
InChIInChI=1S/C15H25NO3/c1-14(2,3)7-10(17)16-8-9-11(15(9,4)5)12(16)13(18)19-6/h9,11-12H,7-8H2,1-6H3/t9-,11-,12-/m0/s1
InChIKeyCFGUIIORUMKUJT-DLOVCJGASA-N
XLogP2.08
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl (1R,2S,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate hydrochloride
CID 11229498
Methyl 6,6-dimethyl-3-azabicyclo(3.1.0)hexane-2-carboxylate hydrochloride
CID 68993955
(1S,2S,5R)-3-tert-butyl 2-methyl 6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 45113829
methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate
CID 58606199
Nirmatrelvir Impurity 15
CID 162368209
methyl (1R,5S)-3-[(2S)-3,3-dimethyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 163226815
(2S)-5-fluoro-6,6-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 165179463
methyl 3-[(2S)-2-amino-3,3-dimethylbutanoyl]-1-(1,1-difluoroethyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 165179477
methyl (2S)-6,6-dimethyl-3-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 166156950
(1R,2S,5S)-6,6-dimethyl-3-[1-(trifluoromethyl)cyclopropanecarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 169171846
methyl (1R,2S,5S)-3-[(2S)-2-(2,2-difluoropropanoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate
CID 169193173
Nirmatrelvir Impurity 8
CID 169193864

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 58771757) is methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is COC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)CC(C)(C)C)C2(C)C.
What is the InChIKey of methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is CFGUIIORUMKUJT-DLOVCJGASA-N. The full InChI is InChI=1S/C15H25NO3/c1-14(2,3)7-10(17)16-8-9-11(15(9,4)5)12(16)13(18)19-6/h9,11-12H,7-8H2,1-6H3/t9-,11-,12-/m0/s1.
What are the key properties of methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate?
methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,5S)-3-(3,3-dimethylbutanoyl)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 58771757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).