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

C12H19IN6O2 — CID 142719397

IUPACtert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate
SMILESC[C@@H](CN1N=Ic2c(N)ncnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19IN6O2/c1-7(17-11(20)21-12(2,3)4)5-19-10-8(13-18-19)9(14)15-6-16-10/h6-7H,5H2,1-4H3,(H,17,20)(H2,14,15,16)/t7-/m0/s1
InChIKeyMJVUKOMCIDZWSJ-ZETCQYMHSA-N
MW406.23 g/mol
LogP2.03
Rot. Bonds3

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

tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate (PubChem CID 142719397) has the molecular formula C12H19IN6O2 and a molecular weight of 406.23 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate
PubChem CID142719397
Molecular FormulaC12H19IN6O2
Molecular Weight406.23 g/mol
Exact Mass406.06
IUPAC Nametert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate
SMILESC[C@@H](CN1N=Ic2c(N)ncnc21)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H19IN6O2/c1-7(17-11(20)21-12(2,3)4)5-19-10-8(13-18-19)9(14)15-6-16-10/h6-7H,5H2,1-4H3,(H,17,20)(H2,14,15,16)/t7-/m0/s1
InChIKeyMJVUKOMCIDZWSJ-ZETCQYMHSA-N
XLogP2.03
TPSA105.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.23
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate (CID 142719397) is tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate is C[C@@H](CN1N=Ic2c(N)ncnc21)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate?
The InChIKey is MJVUKOMCIDZWSJ-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H19IN6O2/c1-7(17-11(20)21-12(2,3)4)5-19-10-8(13-18-19)9(14)15-6-16-10/h6-7H,5H2,1-4H3,(H,17,20)(H2,14,15,16)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate?
tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate has a molecular weight of 406.23 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-(5-amino-7λ3-ioda-2,4,8,9-tetrazabicyclo[4.3.0]nona-1,3,5,7-tetraen-9-yl)propan-2-yl]carbamate is sourced from PubChem (CID 142719397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).