[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate

C12H16N2O7 — CID 10494427

IUPAC[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@]3(C)O[C@H]23)C[C@@H]1O
InChIInChI=1S/C12H16N2O7/c1-5(15)19-4-7-6(16)3-8(20-7)14-10-12(2,21-10)9(17)13-11(14)18/h6-8,10,16H,3-4H2,1-2H3,(H,13,17,18)/t6-,7+,8+,10-,12-/m0/s1
InChIKeyGUTUFROEBUZSDI-OYCFVEEGSA-N
MW300.27 g/mol
LogP-1.31
Rot. Bonds3

About [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate

[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate (PubChem CID 10494427) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate
PubChem CID10494427
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@]3(C)O[C@H]23)C[C@@H]1O
InChIInChI=1S/C12H16N2O7/c1-5(15)19-4-7-6(16)3-8(20-7)14-10-12(2,21-10)9(17)13-11(14)18/h6-8,10,16H,3-4H2,1-2H3,(H,13,17,18)/t6-,7+,8+,10-,12-/m0/s1
InChIKeyGUTUFROEBUZSDI-OYCFVEEGSA-N
XLogP-1.31
TPSA117.70 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.27
LogP ≤ 5-1.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate with MolForge

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Related Compounds

[(2R,3S,5R)-2-(hydroxymethyl)-5-[(6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-3-yl] acetate
CID 100950516
[3-hydroxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 14188749
(5R,6R)-5-bromo-1-[(2R,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 70133379
[(2R,3S,5R)-5-[(5R,6R)-5-bromo-6-ethoxy-5-ethyl-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl pentanoate
CID 10479607
[(2R,3S,5R)-3-hydroxy-5-(6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
CID 101249202
(5R,6R)-5-ethyl-1-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-iodo-6-methoxy-1,3-diazinane-2,4-dione
CID 10525815
[(2R,3S,5R)-5-[(6R)-6-(2,2-dimethylpropanoyl)-2,4-dioxo-1,3-diazinan-1-yl]-3-hydroxyoxolan-2-yl]methyl benzoate
CID 10873462
1-(5-ethyl-4-methyloxolan-2-yl)-5,5,6-trimethyl-1,3-diazinane-2,4-dione
CID 21349704
[(2R,3S,5R)-3-acetyloxy-5-(2,4,5-trioxoimidazolidin-1-yl)oxolan-2-yl]methyl acetate
CID 101013589
3-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5,5-dimethyl-4H-pyrimidin-4-ide-2,6-dione;yttrium
CID 161020440
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(5-fluoro-6-hydroxy-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl acetate
CID 15216961
[3-fluoro-5-(2-oxo-1,6-dihydropyrimidin-3-yl)oxolan-2-yl]methyl acetate
CID 123210695

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate (CID 10494427) is [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](N2C(=O)NC(=O)[C@]3(C)O[C@H]23)C[C@@H]1O.
What is the InChIKey of [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate?
The InChIKey is GUTUFROEBUZSDI-OYCFVEEGSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-5(15)19-4-7-6(16)3-8(20-7)14-10-12(2,21-10)9(17)13-11(14)18/h6-8,10,16H,3-4H2,1-2H3,(H,13,17,18)/t6-,7+,8+,10-,12-/m0/s1.
What are the key properties of [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate has a molecular weight of 300.27 g/mol, XLogP of -1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,5R)-3-hydroxy-5-[(1S,6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10494427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).