methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate

C12H17NO6 — CID 11821713

IUPACmethyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)CC1(O)CC2CC(=O)N2C(C(=O)OC)C1
InChIInChI=1S/C12H17NO6/c1-18-10(15)6-12(17)4-7-3-9(14)13(7)8(5-12)11(16)19-2/h7-8,17H,3-6H2,1-2H3
InChIKeyLGCWMKZKYIHEQL-UHFFFAOYSA-N
MW271.27 g/mol
LogP-0.78
Rot. Bonds3

About methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate

methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate (PubChem CID 11821713) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
PubChem CID11821713
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Namemethyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate
SMILESCOC(=O)CC1(O)CC2CC(=O)N2C(C(=O)OC)C1
InChIInChI=1S/C12H17NO6/c1-18-10(15)6-12(17)4-7-3-9(14)13(7)8(5-12)11(16)19-2/h7-8,17H,3-6H2,1-2H3
InChIKeyLGCWMKZKYIHEQL-UHFFFAOYSA-N
XLogP-0.78
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate with MolForge

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Related Compounds

methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate
CID 162684423
methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681171
methyl 2-(1-hydroxycyclobutyl)acetate
CID 59069629
2-methoxycarbonyl-4-oxoazetidine-1-sulfonic acid
CID 21245024
methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 168982403
methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 175920656
methyl (1S,2R,7R)-7-(methoxymethoxy)-8-methyl-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 18446795
(2R,3S)-3-(3-methoxy-3-oxopropyl)sulfanyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70525865
methyl (2S,5R)-4,4-dimethyl-7-oxo-3-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 10703890
methyl 1-ethyl-5-oxopyrrolidine-2-carboxylate
CID 67459237
methyl 1-(hydroxymethyl)-5-oxopyrrolidine-2-carboxylate
CID 13458635

Frequently Asked Questions

What is the IUPAC name of methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate?
The IUPAC name of methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate (CID 11821713) is methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate.
What is the SMILES notation for methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate?
The canonical SMILES for methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate is COC(=O)CC1(O)CC2CC(=O)N2C(C(=O)OC)C1.
What is the InChIKey of methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate?
The InChIKey is LGCWMKZKYIHEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-18-10(15)6-12(17)4-7-3-9(14)13(7)8(5-12)11(16)19-2/h7-8,17H,3-6H2,1-2H3.
What are the key properties of methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate?
methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate has a molecular weight of 271.27 g/mol, XLogP of -0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-hydroxy-4-(2-methoxy-2-oxoethyl)-8-oxo-1-azabicyclo[4.2.0]octane-2-carboxylate is sourced from PubChem (CID 11821713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).