tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate

C12H17N3O2 — CID 79308050

IUPACtert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
SMILESC#CCNC1(C#N)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17N3O2/c1-5-6-14-12(7-13)8-15(9-12)10(16)17-11(2,3)4/h1,14H,6,8-9H2,2-4H3
InChIKeyCSINZAZDHDSJKK-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.72
Rot. Bonds2

About tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate

tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate (PubChem CID 79308050) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
PubChem CID79308050
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nametert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate
SMILESC#CCNC1(C#N)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H17N3O2/c1-5-6-14-12(7-13)8-15(9-12)10(16)17-11(2,3)4/h1,14H,6,8-9H2,2-4H3
InChIKeyCSINZAZDHDSJKK-UHFFFAOYSA-N
XLogP0.72
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-cyano-3-(cyclopropylmethylamino)azetidine-1-carboxylate
CID 79308552
tert-butyl 3-cyano-3-(cyclopropylamino)azetidine-1-carboxylate
CID 79308445
tert-butyl 3-cyano-3-(cyclohexylamino)azetidine-1-carboxylate
CID 79307342
1-O-tert-butyl 3-O-methyl 3-prop-2-ynylazetidine-1,3-dicarboxylate
CID 167719155
tert-butyl 3-cyano-3-(4-methoxyanilino)azetidine-1-carboxylate
CID 103718800
tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
CID 118798171
tert-butyl 3-cyano-3-(2-fluoroanilino)azetidine-1-carboxylate
CID 79303222
tert-butyl 3-amino-3-ethynylazetidine-1-carboxylate
CID 165463669
tert-butyl 4-cyano-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 136590338
3-(2-hydroxypropylamino)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 132594000
tert-butyl 3-(cyanomethyl)-3-(hydrazinylmethyl)azetidine-1-carboxylate
CID 162782595
tert-butyl 3-(1-cyanocyclopentyl)-3-hydroxyazetidine-1-carboxylate
CID 79127323

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate (CID 79308050) is tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate is C#CCNC1(C#N)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate?
The InChIKey is CSINZAZDHDSJKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-5-6-14-12(7-13)8-15(9-12)10(16)17-11(2,3)4/h1,14H,6,8-9H2,2-4H3.
What are the key properties of tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate?
tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-cyano-3-(prop-2-ynylamino)azetidine-1-carboxylate is sourced from PubChem (CID 79308050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).