(1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one

C7H10INO — CID 11514335

IUPAC(1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one
SMILESO=C1N[C@H]2C[C@@H]1CC[C@@H]2I
InChIInChI=1S/C7H10INO/c8-5-2-1-4-3-6(5)9-7(4)10/h4-6H,1-3H2,(H,9,10)/t4-,5-,6-/m0/s1
InChIKeyJUZLLIMNJLPGJF-ZLUOBGJFSA-N
MW251.07 g/mol
LogP1.09
Rot. Bonds

About (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one

(1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one (PubChem CID 11514335) has the molecular formula C7H10INO and a molecular weight of 251.07 g/mol. Its IUPAC name is (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name(1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one
PubChem CID11514335
Molecular FormulaC7H10INO
Molecular Weight251.07 g/mol
Exact Mass250.98
IUPAC Name(1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one
SMILESO=C1N[C@H]2C[C@@H]1CC[C@@H]2I
InChIInChI=1S/C7H10INO/c8-5-2-1-4-3-6(5)9-7(4)10/h4-6H,1-3H2,(H,9,10)/t4-,5-,6-/m0/s1
InChIKeyJUZLLIMNJLPGJF-ZLUOBGJFSA-N
XLogP1.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.07
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-6-azabicyclo[3.2.1]octan-7-one
CID 66804290
(1R,6R)-6-methyl-2-azabicyclo[2.2.1]heptan-3-one
CID 164585640
(1R,4R,6R)-6-(hydroxymethyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 130898747
(4R)-4-iodo-6-oxabicyclo[3.2.1]octan-7-one
CID 70376083
(1R,5S)-3-azabicyclo[3.2.1]octan-2-one
CID 14813870
6-(4-chlorophenyl)-2-azabicyclo[2.2.1]heptan-3-one
CID 75164423
3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride
CID 167716973
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dione
CID 68535573
tricyclo[8.2.1.14,7]tetradecane-5,6,11,12-tetrone
CID 139469180
(1S,5R)-6-aza-2-azoniabicyclo[3.2.0]heptan-7-one
CID 59142742
3,4-diiodopiperidin-2-one
CID 67270364
(1R,7S)-4-azatricyclo[5.2.1.02,6]dec-2(6)-ene-3,5-dione
CID 57196131

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one?
The IUPAC name of (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one (CID 11514335) is (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one?
The canonical SMILES for (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one is O=C1N[C@H]2C[C@@H]1CC[C@@H]2I.
What is the InChIKey of (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one?
The InChIKey is JUZLLIMNJLPGJF-ZLUOBGJFSA-N. The full InChI is InChI=1S/C7H10INO/c8-5-2-1-4-3-6(5)9-7(4)10/h4-6H,1-3H2,(H,9,10)/t4-,5-,6-/m0/s1.
What are the key properties of (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one?
(1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one has a molecular weight of 251.07 g/mol, XLogP of 1.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S)-4-iodo-6-azabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 11514335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).