(5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one

C9H18NO4PSSi — CID 22798211

IUPAC(5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCOP(=O)(O[Si](C)(C)C)C1CS[C@H]2CC(=O)N12
InChIInChI=1S/C9H18NO4PSSi/c1-13-15(12,14-17(2,3)4)8-6-16-9-5-7(11)10(8)9/h8-9H,5-6H2,1-4H3/t8?,9-,15?/m0/s1
InChIKeyVVVOWDKBVQLJGQ-WWNCPBBQSA-N
MW295.37 g/mol
LogP2.31
Rot. Bonds4

About (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one

(5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (PubChem CID 22798211) has the molecular formula C9H18NO4PSSi and a molecular weight of 295.37 g/mol. Its IUPAC name is (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one.

Molecular Properties

Compound Name(5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
PubChem CID22798211
Molecular FormulaC9H18NO4PSSi
Molecular Weight295.37 g/mol
Exact Mass295.05
IUPAC Name(5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one
SMILESCOP(=O)(O[Si](C)(C)C)C1CS[C@H]2CC(=O)N12
InChIInChI=1S/C9H18NO4PSSi/c1-13-15(12,14-17(2,3)4)8-6-16-9-5-7(11)10(8)9/h8-9H,5-6H2,1-4H3/t8?,9-,15?/m0/s1
InChIKeyVVVOWDKBVQLJGQ-WWNCPBBQSA-N
XLogP2.31
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.37
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptan-2-yl]methyl acetate
CID 14377881
(5S)-2-(3,3-dimethyl-2-oxobutoxy)-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 70047723
3-(methoxymethylidene)-2-methyl-4-oxa-1-azabicyclo[3.2.0]heptan-7-one
CID 72538450
(4S,6S)-4-methoxy-5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 54504629
phosphoric acid;5-thia-1-azabicyclo[4.2.0]oct-2-en-8-one
CID 174574963
4-dimethoxyphosphoryl-1,2-diphenyldiazinane-3,6-dione
CID 170912943
(5R)-2-amino-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 154093045
5-dimethoxyphosphoryloxan-2-one
CID 130463972
(3S,5S)-3-methoxy-3-methyl-4-thia-1-azabicyclo[3.2.0]heptan-7-one
CID 67899882
(7aR)-3-methyl-5-sulfanylidene-6-trimethylsilyl-3,7a-dihydro-1H-imidazo[1,5-c][1,3]thiazol-7-one
CID 139692465
(6R)-8-oxo-4,5-dithia-1-azabicyclo[4.2.0]octane-2-carboxylic acid
CID 154182668
(7aS)-3-tert-butyl-3,6,7,7a-tetrahydro-2H-pyrrolo[2,1-b][1,3]thiazol-5-one
CID 89476337

Frequently Asked Questions

What is the IUPAC name of (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The IUPAC name of (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one (CID 22798211) is (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one.
What is the SMILES notation for (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The canonical SMILES for (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one is COP(=O)(O[Si](C)(C)C)C1CS[C@H]2CC(=O)N12.
What is the InChIKey of (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
The InChIKey is VVVOWDKBVQLJGQ-WWNCPBBQSA-N. The full InChI is InChI=1S/C9H18NO4PSSi/c1-13-15(12,14-17(2,3)4)8-6-16-9-5-7(11)10(8)9/h8-9H,5-6H2,1-4H3/t8?,9-,15?/m0/s1.
What are the key properties of (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one?
(5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one has a molecular weight of 295.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-2-[methoxy(trimethylsilyloxy)phosphoryl]-4-thia-1-azabicyclo[3.2.0]heptan-7-one is sourced from PubChem (CID 22798211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).