(3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C11H17N2O2+ — CID 174355407

IUPAC(3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESC=[N+](C(=O)OC(C)(C)C)C1CC(C#N)C1
InChIInChI=1S/C11H17N2O2/c1-11(2,3)15-10(14)13(4)9-5-8(6-9)7-12/h8-9H,4-6H2,1-3H3/q+1
InChIKeyPLQOAZPYOAEFQG-UHFFFAOYSA-N
MW209.27 g/mol
LogP1.94
Rot. Bonds1

About (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium

(3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 174355407) has the molecular formula C11H17N2O2+ and a molecular weight of 209.27 g/mol. Its IUPAC name is (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Name(3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID174355407
Molecular FormulaC11H17N2O2+
Molecular Weight209.27 g/mol
Exact Mass209.13
IUPAC Name(3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILESC=[N+](C(=O)OC(C)(C)C)C1CC(C#N)C1
InChIInChI=1S/C11H17N2O2/c1-11(2,3)15-10(14)13(4)9-5-8(6-9)7-12/h8-9H,4-6H2,1-3H3/q+1
InChIKeyPLQOAZPYOAEFQG-UHFFFAOYSA-N
XLogP1.94
TPSA53.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.27
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-cyanopyrrolidine-2-carboxylate
CID 131739554
tert-butyl N-(3-cyanocyclopentyl)-N-methylcarbamate
CID 54105856
(2S,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842641
tert-butyl (2R)-4-cyano-2-methylpiperidine-1-carboxylate
CID 155905122
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640
tert-butyl 4-cyano-2-(2-methylpropyl)piperidine-1-carboxylate
CID 66732195
trans-tert-butyl (1S,2R)-2-cyanocyclohexane-1-carboxylate
CID 70253101
methyl 3-cyanocyclobutane-1-carboxylate
CID 73425273
tert-butyl 2-cyano-5-azaspiro[3.4]octane-5-carboxylate
CID 56962171
tert-butyl (2S,4S)-4-cyano-2-(methylperoxymethyl)pyrrolidine-1-carboxylate
CID 88545478
tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713

Frequently Asked Questions

What is the IUPAC name of (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 174355407) is (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium is C=[N+](C(=O)OC(C)(C)C)C1CC(C#N)C1.
What is the InChIKey of (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is PLQOAZPYOAEFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N2O2/c1-11(2,3)15-10(14)13(4)9-5-8(6-9)7-12/h8-9H,4-6H2,1-3H3/q+1.
What are the key properties of (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
(3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 209.27 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-cyanocyclobutyl)-methylidene-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 174355407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).