benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride

C16H18ClN3O2 — CID 164521519

IUPACbenzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
SMILESCl.N#C/C=C1/C[C@@H]2CNC[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O2.ClH/c17-7-6-13-8-14-9-18-10-15(13)19(14)16(20)21-11-12-4-2-1-3-5-12;/h1-6,14-15,18H,8-11H2;1H/b13-6-;/t14-,15-;/m1./s1
InChIKeyWQCFTDQACQGJLB-KNFUKRPWSA-N
MW319.79 g/mol
LogP2.24
Rot. Bonds2

About benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride

benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride (PubChem CID 164521519) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride.

Molecular Properties

Compound Namebenzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
PubChem CID164521519
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Namebenzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride
SMILESCl.N#C/C=C1/C[C@@H]2CNC[C@H]1N2C(=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O2.ClH/c17-7-6-13-8-14-9-18-10-15(13)19(14)16(20)21-11-12-4-2-1-3-5-12;/h1-6,14-15,18H,8-11H2;1H/b13-6-;/t14-,15-;/m1./s1
InChIKeyWQCFTDQACQGJLB-KNFUKRPWSA-N
XLogP2.24
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl 7-(cyanomethylidene)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951509
benzyl (2R,3E)-3-(cyanomethylidene)-2-methylazetidine-1-carboxylate
CID 130355848
3-O-benzyl 9-O-tert-butyl 3,7,9-triazabicyclo[3.3.1]nonane-3,9-dicarboxylate
CID 121229314
benzyl (1R,5R)-3-cyano-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 98043320
benzyl (5S)-3-oxo-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 91663906
benzyl 3-oxo-6-azabicyclo[3.1.1]heptane-6-carboxylate
CID 146026710
benzyl 3-(2-cyanoethyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973603
benzyl (1S)-11-oxo-13-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxylate
CID 70835288
benzyl 1-cyano-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 21112384
benzyl 3-but-2-en-2-yl-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973516
benzyl (2S)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072579
benzyl carbamate;heptahydrochloride
CID 141351835

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride?
The IUPAC name of benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride (CID 164521519) is benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride.
What is the SMILES notation for benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride?
The canonical SMILES for benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride is Cl.N#C/C=C1/C[C@@H]2CNC[C@H]1N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride?
The InChIKey is WQCFTDQACQGJLB-KNFUKRPWSA-N. The full InChI is InChI=1S/C16H17N3O2.ClH/c17-7-6-13-8-14-9-18-10-15(13)19(14)16(20)21-11-12-4-2-1-3-5-12;/h1-6,14-15,18H,8-11H2;1H/b13-6-;/t14-,15-;/m1./s1.
What are the key properties of benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride?
benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride has a molecular weight of 319.79 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,5S,6Z)-6-(cyanomethylidene)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate;hydrochloride is sourced from PubChem (CID 164521519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).