tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

C16H20BrIN2O3 — CID 153497010

IUPACtert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H](C1)c1cc(I)c(Br)c(=O)n1C2
InChIInChI=1S/C16H20BrIN2O3/c1-16(2,3)23-15(22)19-6-9-4-10(8-19)12-5-11(18)13(17)14(21)20(12)7-9/h5,9-10H,4,6-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyXRWPSHYPUXGYID-AXDSSHIGSA-N
MW495.16 g/mol
LogP3.57
Rot. Bonds

About tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate

tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (PubChem CID 153497010) has the molecular formula C16H20BrIN2O3 and a molecular weight of 495.16 g/mol. Its IUPAC name is tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
PubChem CID153497010
Molecular FormulaC16H20BrIN2O3
Molecular Weight495.16 g/mol
Exact Mass493.97
IUPAC Nametert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@@H](C1)c1cc(I)c(Br)c(=O)n1C2
InChIInChI=1S/C16H20BrIN2O3/c1-16(2,3)23-15(22)19-6-9-4-10(8-19)12-5-11(18)13(17)14(21)20(12)7-9/h5,9-10H,4,6-8H2,1-3H3/t9?,10-/m0/s1
InChIKeyXRWPSHYPUXGYID-AXDSSHIGSA-N
XLogP3.57
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate with MolForge

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Related Compounds

tert-butyl 4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646843
tert-butyl 6-oxo-4-(trifluoromethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 146646578
tert-butyl (1S)-4-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497009
tert-butyl (1S)-4-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate
CID 153497052
tert-butyl (1S,5R)-6-oxo-3-azabicyclo[3.1.1]heptane-3-carboxylate
CID 86334179
tert-butyl (1S,5S)-7-oxo-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 98053658
tert-butyl 5-methyl-6-oxo-5,11-diazatricyclo[7.3.1.02,7]trideca-2(7),3-diene-11-carboxylate
CID 68807074
tert-butyl (5R)-2,4-dioxo-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 87310184
tert-butyl 3-(3-bromo-4-cyclopropylphenyl)azetidine-1-carboxylate
CID 172992190
tert-butyl 3-(3-iodo-1H-pyrazol-5-yl)azetidine-1-carboxylate
CID 90292754
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-(4-bromothiophen-3-yl)azetidine-1-carboxylate
CID 168982301

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The IUPAC name of tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate (CID 153497010) is tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate.
What is the SMILES notation for tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The canonical SMILES for tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@@H](C1)c1cc(I)c(Br)c(=O)n1C2.
What is the InChIKey of tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
The InChIKey is XRWPSHYPUXGYID-AXDSSHIGSA-N. The full InChI is InChI=1S/C16H20BrIN2O3/c1-16(2,3)23-15(22)19-6-9-4-10(8-19)12-5-11(18)13(17)14(21)20(12)7-9/h5,9-10H,4,6-8H2,1-3H3/t9?,10-/m0/s1.
What are the key properties of tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate?
tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate has a molecular weight of 495.16 g/mol, XLogP of 3.57, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S)-5-bromo-4-iodo-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxylate is sourced from PubChem (CID 153497010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).