ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

C17H23NO3 — CID 18335577

IUPACethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1CC2CCC1C(O)C2Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)18-11-13-8-9-15(18)16(19)14(13)10-12-6-4-3-5-7-12/h3-7,13-16,19H,2,8-11H2,1H3
InChIKeyODZLFHXUTHKWQL-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.46
Rot. Bonds3

About ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 18335577) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID18335577
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Nameethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)N1CC2CCC1C(O)C2Cc1ccccc1
InChIInChI=1S/C17H23NO3/c1-2-21-17(20)18-11-13-8-9-15(18)16(19)14(13)10-12-6-4-3-5-7-12/h3-7,13-16,19H,2,8-11H2,1H3
InChIKeyODZLFHXUTHKWQL-UHFFFAOYSA-N
XLogP2.46
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (1R,4S,6R)-6-(benzylamino)-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 57260003
ethyl 4-benzylpiperidine-1-carboxylate
CID 3561633
2-O-benzyl 3-O-ethyl (3aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 59356485
1-O-benzyl 2-O-ethyl (2S,5S)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193062
1-O-benzyl 2-O-ethyl (2R,5R)-5-hydroxypiperidine-1,2-dicarboxylate
CID 118193064
ethyl 3-benzylmorpholine-4-carboxylate
CID 110749949
ethyl 2-benzylpiperazine-1-carboxylate
CID 70103496
ethyl (3aS,4R,6aS)-1-benzyl-4-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 162385076
benzyl (1S,6S)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate;benzyl (1R,6R)-3,7-diazabicyclo[4.2.0]octane-7-carboxylate
CID 86222752
(3S,6R)-6-cyclobutyl-1-phenylmethoxycarbonylpiperidine-3-carboxylic acid
CID 178194318
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581

Frequently Asked Questions

What is the IUPAC name of ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 18335577) is ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)N1CC2CCC1C(O)C2Cc1ccccc1.
What is the InChIKey of ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is ODZLFHXUTHKWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-2-21-17(20)18-11-13-8-9-15(18)16(19)14(13)10-12-6-4-3-5-7-12/h3-7,13-16,19H,2,8-11H2,1H3.
What are the key properties of ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 289.38 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-benzyl-6-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 18335577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).