tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate

C12H19NO2 — CID 118798171

IUPACtert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
SMILESC#CC1(CC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO2/c1-6-12(7-2)8-13(9-12)10(14)15-11(3,4)5/h1H,7-9H2,2-5H3
InChIKeyNICSIHBXMSGFFK-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.27
Rot. Bonds1

About tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate

tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate (PubChem CID 118798171) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
PubChem CID118798171
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nametert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
SMILESC#CC1(CC)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H19NO2/c1-6-12(7-2)8-13(9-12)10(14)15-11(3,4)5/h1H,7-9H2,2-5H3
InChIKeyNICSIHBXMSGFFK-UHFFFAOYSA-N
XLogP2.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 165453928
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate
CID 167719155
tert-butyl 3-ethoxy-3-hydroxyazetidine-1-carboxylate
CID 150244500
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050
tert-butyl 3-ethyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 156653276
tert-butyl 3-but-3-ynoxy-3-ethylpyrrolidine-1-carboxylate
CID 83207573
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate (CID 118798171) is tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate is C#CC1(CC)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate?
The InChIKey is NICSIHBXMSGFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-6-12(7-2)8-13(9-12)10(14)15-11(3,4)5/h1H,7-9H2,2-5H3.
What are the key properties of tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate?
tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate has a molecular weight of 209.29 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate is sourced from PubChem (CID 118798171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).