tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate

C16H20N2O2 — CID 134341961

IUPACtert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(c2ccccc2)C1
InChIInChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-11-16(12-18,9-10-17)13-7-5-4-6-8-13/h4-8H,9,11-12H2,1-3H3
InChIKeyBNWUSCICXCEXAK-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.09
Rot. Bonds2

About tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate

tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate (PubChem CID 134341961) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
PubChem CID134341961
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CC#N)(c2ccccc2)C1
InChIInChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-11-16(12-18,9-10-17)13-7-5-4-6-8-13/h4-8H,9,11-12H2,1-3H3
InChIKeyBNWUSCICXCEXAK-UHFFFAOYSA-N
XLogP3.09
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
CID 163275627
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 6-(aminomethyl)-6-phenyl-2-azaspiro[3.3]heptane-2-carboxylate;hydrochloride
CID 138039778
tert-butyl 7-benzyl-5-cyano-2,7-diazaspiro[3.4]octane-2-carboxylate
CID 130066976
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
CID 162782595
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 6-(2-cyanophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 102596667
tert-butyl 4-(cyanomethyl)-4-methoxypiperidine-1-carboxylate
CID 101392924
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate (CID 134341961) is tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CC#N)(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate?
The InChIKey is BNWUSCICXCEXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-15(2,3)20-14(19)18-11-16(12-18,9-10-17)13-7-5-4-6-8-13/h4-8H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate?
tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate is sourced from PubChem (CID 134341961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).