tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate

C16H22N4O2 — CID 163275627

IUPACtert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCN=[N+]=[N-])(c2ccccc2)C1
InChIInChI=1S/C16H22N4O2/c1-15(2,3)22-14(21)20-11-16(12-20,9-10-18-19-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyRAYNFDZWJBGHQH-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.88
Rot. Bonds4

About tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate

tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate (PubChem CID 163275627) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
PubChem CID163275627
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Nametert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CCN=[N+]=[N-])(c2ccccc2)C1
InChIInChI=1S/C16H22N4O2/c1-15(2,3)22-14(21)20-11-16(12-20,9-10-18-19-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3
InChIKeyRAYNFDZWJBGHQH-UHFFFAOYSA-N
XLogP3.88
TPSA78.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(cyanomethyl)-3-phenylazetidine-1-carboxylate
CID 134341961
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 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl (3R)-3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 70992618
cis-tert-butyl (1R,2S)-1-amino-2-(azidomethyl)-2-phenylcyclopropane-1-carboxylate
CID 86607498
tert-butyl 7-benzyl-3,7,10-triazatricyclo[3.3.3.01,5]undecane-3-carboxylate
CID 146675367
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 7-benzyl-9-hydroxy-1,5-dimethyl-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490278
tert-butyl 1-benzyl-1,6-diazaspiro[3.3]heptane-6-carboxylate;hydrochloride
CID 138109545
tert-butyl 7-hydroxy-7-phenyl-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 134231147
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate (CID 163275627) is tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CCN=[N+]=[N-])(c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate?
The InChIKey is RAYNFDZWJBGHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-15(2,3)22-14(21)20-11-16(12-20,9-10-18-19-17)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3.
What are the key properties of tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate?
tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate has a molecular weight of 302.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-azidoethyl)-3-phenylazetidine-1-carboxylate is sourced from PubChem (CID 163275627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).