3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

C17H25ClN4O2 — CID 157350993

IUPAC3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2C(C#N)C2C1.Cl.N#CC1C2CNCC12
InChIInChI=1S/C11H16N2O2.C6H8N2.ClH/c1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13;7-1-4-5-2-8-3-6(4)5;/h7-9H,5-6H2,1-3H3;4-6,8H,2-3H2;1H
InChIKeyLXPUOHWUYPJZFA-UHFFFAOYSA-N
MW352.87 g/mol
LogP2.02
Rot. Bonds

About 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride

3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (PubChem CID 157350993) has the molecular formula C17H25ClN4O2 and a molecular weight of 352.87 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
PubChem CID157350993
Molecular FormulaC17H25ClN4O2
Molecular Weight352.87 g/mol
Exact Mass352.17
IUPAC Name3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2C(C#N)C2C1.Cl.N#CC1C2CNCC12
InChIInChI=1S/C11H16N2O2.C6H8N2.ClH/c1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13;7-1-4-5-2-8-3-6(4)5;/h7-9H,5-6H2,1-3H3;4-6,8H,2-3H2;1H
InChIKeyLXPUOHWUYPJZFA-UHFFFAOYSA-N
XLogP2.02
TPSA89.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.87
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride with MolForge

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Related Compounds

Tert-butyl 4-cyanopiperidine-1-carboxylate;piperidine-4-carbonitrile;hydrochloride
CID 68846414
tert-butyl 4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine-1-carboxylate;4-[[(3R)-3-methylpyrrolidin-1-yl]methyl]piperidine;hydrochloride
CID 157095881
2-Azabicyclo[3.1.0]hexane;tert-butyl 2-azabicyclo[3.1.0]hexane-2-carboxylate;hydrochloride
CID 157930409
tert-butyl (1S,5R)-6-carbamoyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (1S,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 158980585
Tert-butyl 4-(pyrrolidin-1-ylmethyl)piperidine-1-carboxylate;4-(pyrrolidin-1-ylmethyl)piperidine;dihydrochloride
CID 159821734
3-Azabicyclo[3.1.0]hexane;tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;hydrochloride
CID 159973479
potassium;tert-butyl (1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane-3-carboxylate;(1R,5S)-6-ethynyl-3-azabicyclo[3.1.0]hexane;hydride;hydrochloride
CID 163755199
(1R,5R)-2-azabicyclo[3.1.0]hexane-3-carbonitrile;tert-butyl (1R,5R)-3-cyano-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 164033717
tert-butyl ((1R,5S,6r)-3-azabicyclo[3.1.0]hexan-6-ylmethyl)carbamate
CID 176470015
(1R,5S,6s)-tert-butyl 6-(aminomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 176470152
CID 176471449
CID 176471449

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The IUPAC name of 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride (CID 157350993) is 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The canonical SMILES for 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2C(C#N)C2C1.Cl.N#CC1C2CNCC12.
What is the InChIKey of 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
The InChIKey is LXPUOHWUYPJZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C6H8N2.ClH/c1-11(2,3)15-10(14)13-5-8-7(4-12)9(8)6-13;7-1-4-5-2-8-3-6(4)5;/h7-9H,5-6H2,1-3H3;4-6,8H,2-3H2;1H.
What are the key properties of 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride?
3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride has a molecular weight of 352.87 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexane-6-carbonitrile;tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate;hydrochloride is sourced from PubChem (CID 157350993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).