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

C13H19IN6O2 — CID 142730911

IUPACtert-butyl 3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C13H19IN6O2/c1-13(2,3)22-12(21)19-4-8(5-19)6-20-11-9(14-18-20)10(15)16-7-17-11/h7-8H,4-6H2,1-3H3,(H2,15,16,17)
InChIKeyXJBXHSHQGRUKSF-UHFFFAOYSA-N
MW418.24 g/mol
LogP1.98
Rot. Bonds2

About tert-butyl 3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]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)methyl]azetidine-1-carboxylate (PubChem CID 142730911) has the molecular formula C13H19IN6O2 and a molecular weight of 418.24 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)methyl]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)methyl]azetidine-1-carboxylate
PubChem CID142730911
Molecular FormulaC13H19IN6O2
Molecular Weight418.24 g/mol
Exact Mass418.06
IUPAC Nametert-butyl 3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(CN2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C13H19IN6O2/c1-13(2,3)22-12(21)19-4-8(5-19)6-20-11-9(14-18-20)10(15)16-7-17-11/h7-8H,4-6H2,1-3H3,(H2,15,16,17)
InChIKeyXJBXHSHQGRUKSF-UHFFFAOYSA-N
XLogP1.98
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 51.98
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)methyl]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)methyl]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)methyl]azetidine-1-carboxylate (CID 142730911) is tert-butyl 3-[(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)methyl]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)methyl]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)methyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(CN2N=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)methyl]azetidine-1-carboxylate?
The InChIKey is XJBXHSHQGRUKSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN6O2/c1-13(2,3)22-12(21)19-4-8(5-19)6-20-11-9(14-18-20)10(15)16-7-17-11/h7-8H,4-6H2,1-3H3,(H2,15,16,17).
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)methyl]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)methyl]azetidine-1-carboxylate has a molecular weight of 418.24 g/mol, XLogP of 1.98, 2 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)methyl]azetidine-1-carboxylate is sourced from PubChem (CID 142730911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).