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

C11H19NO2 — CID 131632299

IUPACethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@H]1N
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h7-10H,2-6,12H2,1H3/t7?,8?,9-,10+/m0/s1
InChIKeyCFRDVZHAVFJIFL-HORUIINNSA-N
MW197.28 g/mol
LogP1.31
Rot. Bonds2

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

ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate (PubChem CID 131632299) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
PubChem CID131632299
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Nameethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@H]1N
InChIInChI=1S/C11H19NO2/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h7-10H,2-6,12H2,1H3/t7?,8?,9-,10+/m0/s1
InChIKeyCFRDVZHAVFJIFL-HORUIINNSA-N
XLogP1.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.31
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 (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
methyl (2S,3S)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 67974121
methyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 91825878
diethyl (2R,3R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 59722419
diethyl (1R,3R,4S)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 58077966
diethyl (1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 11107465
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 (1S,2S,3R,4S)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 169029164
ethyl (1R,2R,3R,4R)-3-amino-5,5-difluorobicyclo[2.2.2]octane-2-carboxylate
CID 175855625

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate (CID 131632299) is ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@H]1N.
What is the InChIKey of ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is CFRDVZHAVFJIFL-HORUIINNSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h7-10H,2-6,12H2,1H3/t7?,8?,9-,10+/m0/s1.
What are the key properties of ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 197.28 g/mol, XLogP of 1.31, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 131632299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).