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

C10H17NO3 — CID 124506757

IUPACethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](O)C2CCN1CC2
InChIInChI=1S/C10H17NO3/c1-2-14-10(13)8-9(12)7-3-5-11(8)6-4-7/h7-9,12H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyJVDHOERAGHRRIV-RKDXNWHRSA-N
MW199.25 g/mol
LogP0.00
Rot. Bonds2

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

ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 124506757) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID124506757
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Nameethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1[C@H](O)C2CCN1CC2
InChIInChI=1S/C10H17NO3/c1-2-14-10(13)8-9(12)7-3-5-11(8)6-4-7/h7-9,12H,2-6H2,1H3/t8-,9-/m1/s1
InChIKeyJVDHOERAGHRRIV-RKDXNWHRSA-N
XLogP0.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 50.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-ethyl-1,4-diazatricyclo[5.2.2.02,6]undecane-3-carboxylate
CID 83986025
ethyl (3S)-3-hydroxybicyclo[2.2.2]octane-2-carboxylate
CID 146555568
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
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 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
diethyl (2R,3S)-1-[4-[(2R,3S)-2,3-bis(ethoxycarbonyl)aziridin-1-yl]phenyl]aziridine-2,3-dicarboxylate
CID 53466796
1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid
CID 167464338
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate (CID 124506757) is ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1[C@H](O)C2CCN1CC2.
What is the InChIKey of ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is JVDHOERAGHRRIV-RKDXNWHRSA-N. The full InChI is InChI=1S/C10H17NO3/c1-2-14-10(13)8-9(12)7-3-5-11(8)6-4-7/h7-9,12H,2-6H2,1H3/t8-,9-/m1/s1.
What are the key properties of ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 199.25 g/mol, XLogP of 0.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R)-3-hydroxy-1-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 124506757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).