tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate

C12H20INO2 — CID 166052552

IUPACtert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2I
InChIInChI=1S/C12H20INO2/c1-12(2,3)16-11(15)14-7-8-4-5-9(14)6-10(8)13/h8-10H,4-7H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyDZYQJPLNHORTBU-LPEHRKFASA-N
MW337.20 g/mol
LogP3.21
Rot. Bonds

About tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 166052552) has the molecular formula C12H20INO2 and a molecular weight of 337.20 g/mol. Its IUPAC name is tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
PubChem CID166052552
Molecular FormulaC12H20INO2
Molecular Weight337.20 g/mol
Exact Mass337.05
IUPAC Nametert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2I
InChIInChI=1S/C12H20INO2/c1-12(2,3)16-11(15)14-7-8-4-5-9(14)6-10(8)13/h8-10H,4-7H2,1-3H3/t8-,9-,10+/m0/s1
InChIKeyDZYQJPLNHORTBU-LPEHRKFASA-N
XLogP3.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1R,4R,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 166052623
tert-butyl (1S,4S,5S)-5-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 28820406
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 4-hydroxy-7-azabicyclo[4.2.0]octane-7-carboxylate
CID 58739328
tert-butyl (4R)-5-amino-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 131091392
tert-butyl 5-(hydroxymethyl)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 118798039
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
ethyl (4R)-5-methyl-2-azabicyclo[2.2.2]octane-2-carboxylate
CID 59922428
tert-butyl (1R,4R,7R)-7-amino-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 95396702
tert-butyl (2S)-4-iodo-2-methylpiperidine-1-carboxylate
CID 175815373
2-O-tert-butyl 5-O,6-O-dimethyl (1S,4R,5R,6R)-2-azabicyclo[2.2.2]octane-2,5,6-tricarboxylate
CID 101100230
tert-butyl (1S,4S)-5-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 155891978

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate (CID 166052552) is tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@H]1C[C@H]2I.
What is the InChIKey of tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is DZYQJPLNHORTBU-LPEHRKFASA-N. The full InChI is InChI=1S/C12H20INO2/c1-12(2,3)16-11(15)14-7-8-4-5-9(14)6-10(8)13/h8-10H,4-7H2,1-3H3/t8-,9-,10+/m0/s1.
What are the key properties of tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 337.20 g/mol, XLogP of 3.21, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S,5R)-5-iodo-2-azabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 166052552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).