ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate

C11H18O3 — CID 146555568

IUPACethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC2)[C@@H]1O
InChIInChI=1S/C11H18O3/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h7-10,12H,2-6H2,1H3/t7?,8?,9?,10-/m0/s1
InChIKeySQUJEWKLUBBNGJ-VVIYDGDNSA-N
MW198.26 g/mol
LogP1.35
Rot. Bonds2

About ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate

ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate (PubChem CID 146555568) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
PubChem CID146555568
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Nameethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)C1C2CCC(CC2)[C@@H]1O
InChIInChI=1S/C11H18O3/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h7-10,12H,2-6H2,1H3/t7?,8?,9?,10-/m0/s1
InChIKeySQUJEWKLUBBNGJ-VVIYDGDNSA-N
XLogP1.35
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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 3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 122519866
ethyl (2S,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate
CID 131632299
ethyl (2R,3R)-3-aminobicyclo[2.2.2]octane-2-carboxylate;hydrochloride
CID 154706269
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
ethyl (1R,2R,3S,4R)-3-aminobicyclo[2.2.1]heptane-2-carboxylate
CID 98135731
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate
CID 20525071
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (1S,3S,4R,6S)-3,4-dihydroxybicyclo[4.1.0]heptane-7-carboxylate
CID 98525001

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate (CID 146555568) is ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)C1C2CCC(CC2)[C@@H]1O.
What is the InChIKey of ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is SQUJEWKLUBBNGJ-VVIYDGDNSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-14-11(13)9-7-3-5-8(6-4-7)10(9)12/h7-10,12H,2-6H2,1H3/t7?,8?,9?,10-/m0/s1.
What are the key properties of ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate?
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 198.26 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 146555568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).