methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate

C8H13NO2 — CID 167717146

IUPACmethyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)C1CC2(N)CC1C2
InChIInChI=1S/C8H13NO2/c1-11-7(10)6-4-8(9)2-5(6)3-8/h5-6H,2-4,9H2,1H3
InChIKeyFFXIKZDSIYMDBB-UHFFFAOYSA-N
MW155.20 g/mol
LogP0.29
Rot. Bonds1

About methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate

methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 167717146) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate
PubChem CID167717146
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate
SMILESCOC(=O)C1CC2(N)CC1C2
InChIInChI=1S/C8H13NO2/c1-11-7(10)6-4-8(9)2-5(6)3-8/h5-6H,2-4,9H2,1H3
InChIKeyFFXIKZDSIYMDBB-UHFFFAOYSA-N
XLogP0.29
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl bicyclo[2.1.1]hexane-1,3-dicarboxylate
CID 170031448
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
dimethyl (1S,2S,4S,5S)-2-aminobicyclo[2.1.1]hexane-2,5-dicarboxylate
CID 10536541
trimethyl (1R,2R,4R)-cyclohexane-1,2,4-tricarboxylate
CID 12616208
methyl 4-[2-(4-hydroxyoxan-4-yl)ethynyl]bicyclo[2.1.1]hexane-2-carboxylate
CID 146522229
methyl (2S)-2-carbonochloridoylcyclopropane-1-carboxylate
CID 140893068
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
cis-dimethyl (1R,2S)-4-methoxycyclopentane-1,2-dicarboxylate
CID 14489527
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
methyl 6-amino-7,7-dimethylbicyclo[4.1.0]heptane-2-carboxylate
CID 147403708

Frequently Asked Questions

What is the IUPAC name of methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate (CID 167717146) is methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate is COC(=O)C1CC2(N)CC1C2.
What is the InChIKey of methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is FFXIKZDSIYMDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c1-11-7(10)6-4-8(9)2-5(6)3-8/h5-6H,2-4,9H2,1H3.
What are the key properties of methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate?
methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.29, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-aminobicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 167717146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).