tert-butyl 3-cyano-3-methylazetidine-1-carboxylate

C10H16N2O2 — CID 56971684

IUPACtert-butyl 3-cyano-3-methylazetidine-1-carboxylate
SMILESCC1(C#N)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H16N2O2/c1-9(2,3)14-8(13)12-6-10(4,5-11)7-12/h6-7H2,1-4H3
InChIKeyKRXUECUCCJEQAJ-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.77
Rot. Bonds

About tert-butyl 3-cyano-3-methylazetidine-1-carboxylate

tert-butyl 3-cyano-3-methylazetidine-1-carboxylate (PubChem CID 56971684) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-methylazetidine-1-carboxylate
PubChem CID56971684
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl 3-cyano-3-methylazetidine-1-carboxylate
SMILESCC1(C#N)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H16N2O2/c1-9(2,3)14-8(13)12-6-10(4,5-11)7-12/h6-7H2,1-4H3
InChIKeyKRXUECUCCJEQAJ-UHFFFAOYSA-N
XLogP1.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(tert-Butoxycarbonyl)azetidine
CID 11205910
tert-butyl N-(2-cyanoethyl)-N-methylcarbamate
CID 20155843
tert-Butyl 3-(cyanomethyl)azetidine-1-carboxylate
CID 53234188
tert-Butyl 3-(aminomethyl)-3-methylazetidine-1-carboxylate
CID 57415859
3-Cyano-3-ethyl-azetidine-1-carboxylic acid tert-butyl ester
CID 57516625
1,1-Dimethylethyl 3-cyano-3-(hydroxymethyl)-1-azetidinecarboxylate
CID 58438953
Tert-butyl 2-cyanoazetidine-1-carboxylate
CID 69689004
Tert-butyl 3-cyano-3-hydroxyazetidine-1-carboxylate
CID 73977812
3-(Aminomethyl)-3-cyanoazetidine-1-carboxylate
CID 130067982
Tert-butyl 3-(chloromethyl)-3-cyanoazetidine-1-carboxylate
CID 138987542
Tert-butyl 3-methylazetidine-1-carboxylate
CID 55267375
1-Boc-3-cyanoazetidine
CID 10631283

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-methylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-methylazetidine-1-carboxylate (CID 56971684) is tert-butyl 3-cyano-3-methylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-methylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-methylazetidine-1-carboxylate is CC1(C#N)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-cyano-3-methylazetidine-1-carboxylate?
The InChIKey is KRXUECUCCJEQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-9(2,3)14-8(13)12-6-10(4,5-11)7-12/h6-7H2,1-4H3.
What are the key properties of tert-butyl 3-cyano-3-methylazetidine-1-carboxylate?
tert-butyl 3-cyano-3-methylazetidine-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.77, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 56971684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).