[(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

C12H16N2O7 — CID 100950516

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@H](N2C(=O)NC(=O)[C@]3(C)OC23)O[C@@H]1CO
InChIInChI=1S/C12H16N2O7/c1-5(16)19-6-3-8(20-7(6)4-15)14-10-12(2,21-10)9(17)13-11(14)18/h6-8,10,15H,3-4H2,1-2H3,(H,13,17,18)/t6-,7+,8+,10?,12-/m0/s1
InChIKeyCKPLWBJCENYNEW-FKIXGBABSA-N
MW300.27 g/mol
LogP-1.31
Rot. Bonds3

About [(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

[(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 (PubChem CID 100950516) has the molecular formula C12H16N2O7 and a molecular weight of 300.27 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID100950516
Molecular FormulaC12H16N2O7
Molecular Weight300.27 g/mol
Exact Mass300.10
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@H](N2C(=O)NC(=O)[C@]3(C)OC23)O[C@@H]1CO
InChIInChI=1S/C12H16N2O7/c1-5(16)19-6-3-8(20-7(6)4-15)14-10-12(2,21-10)9(17)13-11(14)18/h6-8,10,15H,3-4H2,1-2H3,(H,13,17,18)/t6-,7+,8+,10?,12-/m0/s1
InChIKeyCKPLWBJCENYNEW-FKIXGBABSA-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)-2-(hydroxymethyl)-5-[(6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-3-yl] acetate with MolForge

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Related Compounds

[(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
[(2R,3R,5S)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] acetate
CID 26236818
[3-[(2R,4S,5S)-4-azido-5-(hydroxymethyl)oxolan-2-yl]-5-fluoro-5-methyl-2,6-dioxo-1,3-diazinan-4-yl] acetate
CID 91352794
(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
1-[4-amino-5-(hydroxymethyl)oxolan-2-yl]-5-bromo-6-methoxy-5-methyl-1,3-diazinane-2,4-dione
CID 18401422
[(2R,3S,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 688454
[(2R,3S,5R)-3-acetyloxy-5-(2,4,5-trioxoimidazolidin-1-yl)oxolan-2-yl]methyl acetate
CID 101013589
[(2R,5R)-5-[2,4-dioxo-5-[[(2S)-oxolan-2-yl]methylcarbamoyl]pyrimidin-1-yl]-2-(hydroxymethyl)oxolan-3-yl] acetate
CID 58508402
[(2R,3S,5R)-2-(hydroxymethyl)-5-[5-[[(2S)-2-methyl-3H-furan-2-yl]methylcarbamoyl]-2,4-dioxopyrimidin-1-yl]oxolan-3-yl] acetate
CID 86711695
(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
[(3S)-3-acetyloxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl acetate
CID 70812678
5-chloro-6-ethoxy-1-[(2R,4S,5R)-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1,3-diazinane-2,4-dione
CID 67177164

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@H](N2C(=O)NC(=O)[C@]3(C)OC23)O[C@@H]1CO.
What is the InChIKey of [(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?
The InChIKey is CKPLWBJCENYNEW-FKIXGBABSA-N. The full InChI is InChI=1S/C12H16N2O7/c1-5(16)19-6-3-8(20-7(6)4-15)14-10-12(2,21-10)9(17)13-11(14)18/h6-8,10,15H,3-4H2,1-2H3,(H,13,17,18)/t6-,7+,8+,10?,12-/m0/s1.
What are the key properties of [(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?
[(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 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)-2-(hydroxymethyl)-5-[(6R)-6-methyl-3,5-dioxo-7-oxa-2,4-diazabicyclo[4.1.0]heptan-2-yl]oxolan-3-yl] acetate is sourced from PubChem (CID 100950516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).