tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate

C10H15FN2O2 — CID 135392721

IUPACtert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)C#N)C1
InChIInChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-5-7(6-13)8(11)4-12/h7-8H,5-6H2,1-3H3
InChIKeyBKJVBCIHGRHYCX-UHFFFAOYSA-N
MW214.24 g/mol
LogP1.71
Rot. Bonds1

About tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate

tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate (PubChem CID 135392721) has the molecular formula C10H15FN2O2 and a molecular weight of 214.24 g/mol. Its IUPAC name is tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
PubChem CID135392721
Molecular FormulaC10H15FN2O2
Molecular Weight214.24 g/mol
Exact Mass214.11
IUPAC Nametert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(C(F)C#N)C1
InChIInChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-5-7(6-13)8(11)4-12/h7-8H,5-6H2,1-3H3
InChIKeyBKJVBCIHGRHYCX-UHFFFAOYSA-N
XLogP1.71
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.24
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 124573048
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
tert-butyl 3-(3-amino-1-fluoropropyl)azetidine-1-carboxylate
CID 105491312
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-[(1-cyano-2-methylpropyl)amino]azetidine-1-carboxylate
CID 121209947

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate (CID 135392721) is tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C(F)C#N)C1.
What is the InChIKey of tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate?
The InChIKey is BKJVBCIHGRHYCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15FN2O2/c1-10(2,3)15-9(14)13-5-7(6-13)8(11)4-12/h7-8H,5-6H2,1-3H3.
What are the key properties of tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate?
tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate has a molecular weight of 214.24 g/mol, XLogP of 1.71, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[cyano(fluoro)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 135392721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).