benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

C16H19NO4 — CID 138109916

IUPACbenzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESO=CC1N(C(=O)OCc2ccccc2)C2CCC1(O)CC2
InChIInChI=1S/C16H19NO4/c18-10-14-16(20)8-6-13(7-9-16)17(14)15(19)21-11-12-4-2-1-3-5-12/h1-5,10,13-14,20H,6-9,11H2
InChIKeySNBJQGMEESHKGF-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.88
Rot. Bonds3

About benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate

benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 138109916) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID138109916
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Namebenzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESO=CC1N(C(=O)OCc2ccccc2)C2CCC1(O)CC2
InChIInChI=1S/C16H19NO4/c18-10-14-16(20)8-6-13(7-9-16)17(14)15(19)21-11-12-4-2-1-3-5-12/h1-5,10,13-14,20H,6-9,11H2
InChIKeySNBJQGMEESHKGF-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl (1S,6R)-10-azabicyclo[4.3.1]dec-3-ene-10-carboxylate
CID 12049881
benzyl (1S,2S,4R)-2-hydroxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 10610494
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
2-O-benzyl 3-O-ethyl 2-azabicyclo[2.2.2]octane-2,3-dicarboxylate
CID 58724388
(1R,4S)-7-phenylmethoxycarbonyl-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 86702797
benzyl 2,6-dimethylpiperidine-1-carboxylate
CID 69041433
benzyl (1S,5S)-3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043315
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
benzyl 3-hydroxy-3-(2-methylpropyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171952514
benzyl 3-(cyclopentylmethyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951971
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710

Frequently Asked Questions

What is the IUPAC name of benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 138109916) is benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is O=CC1N(C(=O)OCc2ccccc2)C2CCC1(O)CC2.
What is the InChIKey of benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is SNBJQGMEESHKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c18-10-14-16(20)8-6-13(7-9-16)17(14)15(19)21-11-12-4-2-1-3-5-12/h1-5,10,13-14,20H,6-9,11H2.
What are the key properties of benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate?
benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-formyl-4-hydroxy-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 138109916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).