tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

C11H16INO2 — CID 153386486

IUPACtert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C=C(I)[C@@H]1CC2
InChIInChI=1S/C11H16INO2/c1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7/h6-7,9H,4-5H2,1-3H3/t7-,9+/m1/s1
InChIKeyGCIKJPBBYTWAQD-APPZFPTMSA-N
MW321.16 g/mol
LogP3.09
Rot. Bonds

About tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate

tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (PubChem CID 153386486) has the molecular formula C11H16INO2 and a molecular weight of 321.16 g/mol. Its IUPAC name is tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
PubChem CID153386486
Molecular FormulaC11H16INO2
Molecular Weight321.16 g/mol
Exact Mass321.02
IUPAC Nametert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2C=C(I)[C@@H]1CC2
InChIInChI=1S/C11H16INO2/c1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7/h6-7,9H,4-5H2,1-3H3/t7-,9+/m1/s1
InChIKeyGCIKJPBBYTWAQD-APPZFPTMSA-N
XLogP3.09
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.16
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-7-azabicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 151711823
tert-butyl 3-(trifluoromethylsulfonyl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 137346731
tert-butyl 3-(2-chloropyrimidin-5-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973380
tert-butyl (1R,5R)-2,6-dioxo-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 71724109
tert-butyl 3-(1-methylimidazol-2-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171973729
tert-butyl 3-(trifluoromethylsulfonyloxy)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 22648094
tert-butyl (1R,5S)-2-cyano-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 53244022
tert-butyl 3-cyclohexyl-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973506
tert-butyl 3-(3,3,3-trifluoroprop-1-en-2-yl)-9-azabicyclo[3.3.1]non-2-ene-9-carboxylate
CID 171973120
tert-butyl (2R)-5-iodo-2-methyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 130665668
tert-butyl 4-nitro-11-azatricyclo[6.2.1.02,7]undeca-2(7),3,5-triene-11-carboxylate
CID 70842395
tert-butyl 3-(1-tert-butylpyrazol-4-yl)-8-azabicyclo[3.2.1]oct-2-ene-8-carboxylate
CID 171971926

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The IUPAC name of tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate (CID 153386486) is tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The canonical SMILES for tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2C=C(I)[C@@H]1CC2.
What is the InChIKey of tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
The InChIKey is GCIKJPBBYTWAQD-APPZFPTMSA-N. The full InChI is InChI=1S/C11H16INO2/c1-11(2,3)15-10(14)13-7-4-5-9(13)8(12)6-7/h6-7,9H,4-5H2,1-3H3/t7-,9+/m1/s1.
What are the key properties of tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate?
tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate has a molecular weight of 321.16 g/mol, XLogP of 3.09, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4R)-2-iodo-7-azabicyclo[2.2.1]hept-2-ene-7-carboxylate is sourced from PubChem (CID 153386486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).