ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride

C11H20ClNO2 — CID 154706269

IUPACethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1N.Cl
InChIInChI=1S/C11H19NO2.ClH/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12;/h7-10H,2-6,12H2,1H3;1H/t7?,8?,9-,10-;/m1./s1
InChIKeyCFRFVTFZTABHIF-FJEDJHNJSA-N
MW233.74 g/mol
LogP1.73
Rot. Bonds2

About ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride

ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride (PubChem CID 154706269) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
PubChem CID154706269
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Nameethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
SMILESCCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1N.Cl
InChIInChI=1S/C11H19NO2.ClH/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12;/h7-10H,2-6,12H2,1H3;1H/t7?,8?,9-,10-;/m1./s1
InChIKeyCFRFVTFZTABHIF-FJEDJHNJSA-N
XLogP1.73
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 122519866
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 131632299
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
methyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 91825878
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl (1R,3S,4R)-3-amino-6,6-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 166941466
ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 175855625
ethyl (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 169029164

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride?
The IUPAC name of ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride (CID 154706269) is ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride is CCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1N.Cl.
What is the InChIKey of ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride?
The InChIKey is CFRFVTFZTABHIF-FJEDJHNJSA-N. The full InChI is InChI=1S/C11H19NO2.ClH/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12;/h7-10H,2-6,12H2,1H3;1H/t7?,8?,9-,10-;/m1./s1.
What are the key properties of ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride?
ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride has a molecular weight of 233.74 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride is sourced from PubChem (CID 154706269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).