tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate

C12H17IN6O2 — CID 142730916

IUPACtert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C12H17IN6O2/c1-12(2,3)21-11(20)18-4-7(5-18)19-10-8(13-17-19)9(14)15-6-16-10/h6-7H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyRDLYRALZAAYQSM-UHFFFAOYSA-N
MW404.21 g/mol
LogP1.74
Rot. Bonds1

About tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate

tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate (PubChem CID 142730916) has the molecular formula C12H17IN6O2 and a molecular weight of 404.21 g/mol. Its IUPAC name is tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate
PubChem CID142730916
Molecular FormulaC12H17IN6O2
Molecular Weight404.21 g/mol
Exact Mass404.05
IUPAC Nametert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C12H17IN6O2/c1-12(2,3)21-11(20)18-4-7(5-18)19-10-8(13-17-19)9(14)15-6-16-10/h6-7H,4-5H2,1-3H3,(H2,14,15,16)
InChIKeyRDLYRALZAAYQSM-UHFFFAOYSA-N
XLogP1.74
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.21
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate (CID 142730916) is tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N2N=Ic3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate?
The InChIKey is RDLYRALZAAYQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17IN6O2/c1-12(2,3)21-11(20)18-4-7(5-18)19-10-8(13-17-19)9(14)15-6-16-10/h6-7H,4-5H2,1-3H3,(H2,14,15,16).
What are the key properties of tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate?
tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate has a molecular weight of 404.21 g/mol, XLogP of 1.74, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)azetidine-1-carboxylate is sourced from PubChem (CID 142730916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).