tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate

C9H13FN2O2 — CID 91933832

IUPACtert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(C#N)C1
InChIInChI=1S/C9H13FN2O2/c1-8(2,3)14-7(13)12-5-9(10,4-11)6-12/h5-6H2,1-3H3
InChIKeyVLCFNAIYELAULW-UHFFFAOYSA-N
MW200.21 g/mol
LogP1.47
Rot. Bonds

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

tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate (PubChem CID 91933832) has the molecular formula C9H13FN2O2 and a molecular weight of 200.21 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate
PubChem CID91933832
Molecular FormulaC9H13FN2O2
Molecular Weight200.21 g/mol
Exact Mass200.10
IUPAC Nametert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(C#N)C1
InChIInChI=1S/C9H13FN2O2/c1-8(2,3)14-7(13)12-5-9(10,4-11)6-12/h5-6H2,1-3H3
InChIKeyVLCFNAIYELAULW-UHFFFAOYSA-N
XLogP1.47
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(tert-Butoxycarbonyl)azetidine
CID 11205910
1-Boc-3-fluoro-3-methylazetidine
CID 55271007
tert-butyl N-(2-cyanoethyl)-N-methylcarbamate
CID 20155843
tert-Butyl 3-(cyanomethyl)azetidine-1-carboxylate
CID 53234188
tert-Butyl 3-cyano-3-methylazetidine-1-carboxylate
CID 56971684
Tert-butyl 2-cyanoazetidine-1-carboxylate
CID 69689004
Tert-butyl 3-cyano-3-hydroxyazetidine-1-carboxylate
CID 73977812
1-Boc-3-cyanoazetidine
CID 10631283
Tert-butyl 3-cyano-3-(fluoromethyl)azetidine-1-carboxylate
CID 58293513
Tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
Tert-butyl 3,3-difluoroazetidine-1-carboxylate
CID 58394876
Tert-butyl 3-(fluoromethyl)azetidine-1-carboxylate
CID 76850196

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate (CID 91933832) is tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(C#N)C1.
What is the InChIKey of tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate?
The InChIKey is VLCFNAIYELAULW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13FN2O2/c1-8(2,3)14-7(13)12-5-9(10,4-11)6-12/h5-6H2,1-3H3.
What are the key properties of tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate?
tert-butyl 3-cyano-3-fluoroazetidine-1-carboxylate has a molecular weight of 200.21 g/mol, XLogP of 1.47, 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-fluoroazetidine-1-carboxylate is sourced from PubChem (CID 91933832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).