ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate

C10H17NO3 — CID 153347708

IUPACethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@H]2CC[C@@H]1C[C@@H]2O
InChIInChI=1S/C10H17NO3/c1-2-14-10(13)9-6-3-4-7(11-9)8(12)5-6/h6-9,11-12H,2-5H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyRYYMIJOHFXSFJG-XGEHTFHBSA-N
MW199.25 g/mol
LogP0.05
Rot. Bonds2

About ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate

ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate (PubChem CID 153347708) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate
PubChem CID153347708
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate
SMILESCCOC(=O)[C@H]1N[C@H]2CC[C@@H]1C[C@@H]2O
InChIInChI=1S/C10H17NO3/c1-2-14-10(13)9-6-3-4-7(11-9)8(12)5-6/h6-9,11-12H,2-5H2,1H3/t6-,7+,8+,9+/m1/s1
InChIKeyRYYMIJOHFXSFJG-XGEHTFHBSA-N
XLogP0.05
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (1R,4S,7S)-2-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11423819
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 (1R,2S,5S)-3,8-diazabicyclo[3.2.1]octane-2-carboxylate
CID 150564120
ethyl 5-cyclopropylpyrazolidine-3-carboxylate
CID 19261694
ethyl 3,8-diazabicyclo[3.2.1]octane-2-carboxylate;dihydrochloride
CID 171329342
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl (3S,6aR)-6-hydroxy-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxylate
CID 147696078

Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate?
The IUPAC name of ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate (CID 153347708) is ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate is CCOC(=O)[C@H]1N[C@H]2CC[C@@H]1C[C@@H]2O.
What is the InChIKey of ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate?
The InChIKey is RYYMIJOHFXSFJG-XGEHTFHBSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-14-10(13)9-6-3-4-7(11-9)8(12)5-6/h6-9,11-12H,2-5H2,1H3/t6-,7+,8+,9+/m1/s1.
What are the key properties of ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate?
ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.05, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,4R,6S)-6-hydroxy-2-azabicyclo[2.2.2]octane-3-carboxylate is sourced from PubChem (CID 153347708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).