benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C17H18N2O3 — CID 171951509

IUPACbenzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#CC=C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c18-7-6-14-8-15-11-21-12-16(9-14)19(15)17(20)22-10-13-4-2-1-3-5-13/h1-6,15-16H,8-12H2
InChIKeySBGFKLJNSRYGNJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.64
Rot. Bonds2

About benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951509) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951509
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Namebenzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESN#CC=C1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C17H18N2O3/c18-7-6-14-8-15-11-21-12-16(9-14)19(15)17(20)22-10-13-4-2-1-3-5-13/h1-6,15-16H,8-12H2
InChIKeySBGFKLJNSRYGNJ-UHFFFAOYSA-N
XLogP2.64
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
benzyl 3-hydroxy-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937034
benzyl 7-[(Z)-prop-1-enyl]-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171973414
benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
CID 164521519
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
benzyl 7-(2-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938281
benzyl 7-[2-(4-cyano-2-fluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940046
benzyl 7-(2-cyanopyrimidin-5-yl)-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171969462
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl 7-cyclohexyl-3-oxa-9-azabicyclo[3.3.1]non-6-ene-9-carboxylate
CID 171970930

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951509) is benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is N#CC=C1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is SBGFKLJNSRYGNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c18-7-6-14-8-15-11-21-12-16(9-14)19(15)17(20)22-10-13-4-2-1-3-5-13/h1-6,15-16H,8-12H2.
What are the key properties of benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).