methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate

C9H13NO3 — CID 11252383

IUPACmethyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
SMILESCOC(=O)[C@H]1C2CC(C2)N1C([13CH3])=O
InChIInChI=1S/C9H13NO3/c1-5(11)10-7-3-6(4-7)8(10)9(12)13-2/h6-8H,3-4H2,1-2H3/t6?,7?,8-/m1/s1/i1+1
InChIKeyKHGKQWUPLMLNBI-IWNAQEJTSA-N
MW184.20 g/mol
LogP0.17
Rot. Bonds1

About methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate

methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate (PubChem CID 11252383) has the molecular formula C9H13NO3 and a molecular weight of 184.20 g/mol. Its IUPAC name is methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
PubChem CID11252383
Molecular FormulaC9H13NO3
Molecular Weight184.20 g/mol
Exact Mass184.09
IUPAC Namemethyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate
SMILESCOC(=O)[C@H]1C2CC(C2)N1C([13CH3])=O
InChIInChI=1S/C9H13NO3/c1-5(11)10-7-3-6(4-7)8(10)9(12)13-2/h6-8H,3-4H2,1-2H3/t6?,7?,8-/m1/s1/i1+1
InChIKeyKHGKQWUPLMLNBI-IWNAQEJTSA-N
XLogP0.17
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328162
2-O-tert-butyl 3-O-methyl (1R,3S,4S,6R)-6-hydroxy-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 86598902
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
1-(2-azatricyclo[3.3.1.13,7]decan-2-yl)ethanone
CID 13221036
2-acetyl-N-(2-oxoethyl)-2-azabicyclo[2.2.1]heptane-3-carboxamide
CID 144871403
(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-2-azabicyclo[2.1.1]hexane-3-carboxylic acid
CID 130774390
2-O-tert-butyl 3-O-methyl (3R,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 90328135
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl (2S,3S)-1-chloroaziridine-2,3-dicarboxylate
CID 10330243
methyl (2R,3S)-1-acetyl-3-fluoropyrrolidine-2-carboxylate
CID 102153578

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The IUPAC name of methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate (CID 11252383) is methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate.
What is the SMILES notation for methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The canonical SMILES for methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate is COC(=O)[C@H]1C2CC(C2)N1C([13CH3])=O.
What is the InChIKey of methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate?
The InChIKey is KHGKQWUPLMLNBI-IWNAQEJTSA-N. The full InChI is InChI=1S/C9H13NO3/c1-5(11)10-7-3-6(4-7)8(10)9(12)13-2/h6-8H,3-4H2,1-2H3/t6?,7?,8-/m1/s1/i1+1.
What are the key properties of methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate?
methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate has a molecular weight of 184.20 g/mol, XLogP of 0.17, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-2-acetyl-2-azabicyclo[2.1.1]hexane-3-carboxylate is sourced from PubChem (CID 11252383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).