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

C13H19IN6O2 — CID 142730918

IUPACtert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C13H19IN6O2/c1-13(2,3)22-12(21)19-5-4-8(6-19)20-11-9(14-18-20)10(15)16-7-17-11/h7-8H,4-6H2,1-3H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyJVJWJINREITMKM-QMMMGPOBSA-N
MW418.24 g/mol
LogP2.13
Rot. Bonds1

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

tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate (PubChem CID 142730918) has the molecular formula C13H19IN6O2 and a molecular weight of 418.24 g/mol. Its IUPAC name is tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate
PubChem CID142730918
Molecular FormulaC13H19IN6O2
Molecular Weight418.24 g/mol
Exact Mass418.06
IUPAC Nametert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](N2N=Ic3c(N)ncnc32)C1
InChIInChI=1S/C13H19IN6O2/c1-13(2,3)22-12(21)19-5-4-8(6-19)20-11-9(14-18-20)10(15)16-7-17-11/h7-8H,4-6H2,1-3H3,(H2,15,16,17)/t8-/m0/s1
InChIKeyJVJWJINREITMKM-QMMMGPOBSA-N
XLogP2.13
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate (CID 142730918) is tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](N2N=Ic3c(N)ncnc32)C1.
What is the InChIKey of tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate?
The InChIKey is JVJWJINREITMKM-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H19IN6O2/c1-13(2,3)22-12(21)19-5-4-8(6-19)20-11-9(14-18-20)10(15)16-7-17-11/h7-8H,4-6H2,1-3H3,(H2,15,16,17)/t8-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate has a molecular weight of 418.24 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 142730918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).