tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate

C10H16N2O2 — CID 165463669

IUPACtert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
SMILESC#CC1(N)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H16N2O2/c1-5-10(11)6-12(7-10)8(13)14-9(2,3)4/h1H,6-7,11H2,2-4H3
InChIKeyXOJUDLDWDQGEFK-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.57
Rot. Bonds

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

tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate (PubChem CID 165463669) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
PubChem CID165463669
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
SMILESC#CC1(N)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C10H16N2O2/c1-5-10(11)6-12(7-10)8(13)14-9(2,3)4/h1H,6-7,11H2,2-4H3
InChIKeyXOJUDLDWDQGEFK-UHFFFAOYSA-N
XLogP0.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
CID 118798171
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
tert-butyl 3-amino-3-(trifluoromethyl)azetidine-1-carboxylate
CID 50986404
tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
CID 135393346
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
tert-butyl 3-ethynyl-3-methylpyrrolidine-1-carboxylate;ethane
CID 171093014
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate
CID 167719155
tert-butyl 3-methoxy-3-methylazetidine-1-carboxylate
CID 58530249
tert-butyl 3,3-bis(methylamino)azetidine-1-carboxylate
CID 174271991
tert-butyl 6-methyl-2,6-diazaspiro[3.3]heptane-2-carboxylate;ethane
CID 144686266
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
CID 79308050

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate (CID 165463669) is tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate is C#CC1(N)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate?
The InChIKey is XOJUDLDWDQGEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5-10(11)6-12(7-10)8(13)14-9(2,3)4/h1H,6-7,11H2,2-4H3.
What are the key properties of tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate?
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 0.57, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate is sourced from PubChem (CID 165463669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).