tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate

C14H20N4O3 — CID 114420631

IUPACtert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate
SMILESC#CC(C)N1C(=O)N=C(N)C12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20N4O3/c1-6-9(2)18-11(19)16-10(15)14(18)7-17(8-14)12(20)21-13(3,4)5/h1,9H,7-8H2,2-5H3,(H2,15,16,19)
InChIKeyZDYXWGHAGPRSHD-UHFFFAOYSA-N
MW292.34 g/mol
LogP0.79
Rot. Bonds1

About tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate

tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate (PubChem CID 114420631) has the molecular formula C14H20N4O3 and a molecular weight of 292.34 g/mol. Its IUPAC name is tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate
PubChem CID114420631
Molecular FormulaC14H20N4O3
Molecular Weight292.34 g/mol
Exact Mass292.15
IUPAC Nametert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate
SMILESC#CC(C)N1C(=O)N=C(N)C12CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C14H20N4O3/c1-6-9(2)18-11(19)16-10(15)14(18)7-17(8-14)12(20)21-13(3,4)5/h1,9H,7-8H2,2-5H3,(H2,15,16,19)
InChIKeyZDYXWGHAGPRSHD-UHFFFAOYSA-N
XLogP0.79
TPSA88.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

8-amino-5-but-3-yn-2-yl-5,7-diazaspiro[3.4]oct-7-en-6-one
CID 114420737
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tert-butyl 3-ethyl-3-ethynylazetidine-1-carboxylate
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tert-butyl (5R)-5-amino-7,7-difluoro-2-azaspiro[3.4]octane-2-carboxylate
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CID 58545566
CID 58545566
tert-butyl 3-(furan-2-yl)-3-hydroxyazetidine-1-carboxylate
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tert-butyl 3-[(4-aminophenyl)methyl]-3-fluoroazetidine-1-carboxylate
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tert-butyl 3-amino-3-(aminomethyl)azetidine-1-carboxylate
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tert-butyl 3-(difluoromethyl)-3-hydroxyazetidine-1-carboxylate
CID 80605458
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate?
The IUPAC name of tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate (CID 114420631) is tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate.
What is the SMILES notation for tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate?
The canonical SMILES for tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate is C#CC(C)N1C(=O)N=C(N)C12CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate?
The InChIKey is ZDYXWGHAGPRSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O3/c1-6-9(2)18-11(19)16-10(15)14(18)7-17(8-14)12(20)21-13(3,4)5/h1,9H,7-8H2,2-5H3,(H2,15,16,19).
What are the key properties of tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate?
tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate has a molecular weight of 292.34 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-amino-5-but-3-yn-2-yl-6-oxo-2,5,7-triazaspiro[3.4]oct-7-ene-2-carboxylate is sourced from PubChem (CID 114420631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).