(3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

C6H8INO2 — CID 131856757

IUPAC(3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@@H]2O[C@@H](CI)CN12
InChIInChI=1S/C6H8INO2/c7-2-4-3-8-5(9)1-6(8)10-4/h4,6H,1-3H2/t4-,6-/m0/s1
InChIKeyGRTITBIPWPSDPZ-NJGYIYPDSA-N
MW253.04 g/mol
LogP0.38
Rot. Bonds1

About (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one

(3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 131856757) has the molecular formula C6H8INO2 and a molecular weight of 253.04 g/mol. Its IUPAC name is (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID131856757
Molecular FormulaC6H8INO2
Molecular Weight253.04 g/mol
Exact Mass252.96
IUPAC Name(3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
SMILESO=C1C[C@@H]2O[C@@H](CI)CN12
InChIInChI=1S/C6H8INO2/c7-2-4-3-8-5(9)1-6(8)10-4/h4,6H,1-3H2/t4-,6-/m0/s1
InChIKeyGRTITBIPWPSDPZ-NJGYIYPDSA-N
XLogP0.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.04
LogP ≤ 50.38
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

2-amino-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]acetamide
CID 54483231
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-aminoacetate;hydrochloride
CID 19602460
3-(benzylsulfonylmethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 142645246
3-[(4-nitrophenyl)sulfanylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768725
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl hexanoate
CID 142645249
2-amino-3-methyl-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]butanamide;hydrochloride
CID 19602462
3-[(4-nitrophenyl)sulfonylmethyl]-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 152768724
CID 131866551
CID 131866551
[6-oxo-6-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methylamino]hexyl] formate
CID 19602496
2,5-difluoro-N-[(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl]benzamide
CID 19602509
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]acetate
CID 70346789
(7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl)methyl 2-[(2-amino-3-methylbutanoyl)amino]-3-methylbutanoate;hydrochloride
CID 70345043

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one (CID 131856757) is (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is O=C1C[C@@H]2O[C@@H](CI)CN12.
What is the InChIKey of (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is GRTITBIPWPSDPZ-NJGYIYPDSA-N. The full InChI is InChI=1S/C6H8INO2/c7-2-4-3-8-5(9)1-6(8)10-4/h4,6H,1-3H2/t4-,6-/m0/s1.
What are the key properties of (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one?
(3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 253.04 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-3-(iodomethyl)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 131856757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).