methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate

C10H11NO5 — CID 10609227

IUPACmethyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)N(COC(C)=O)[C@@H]12
InChIInChI=1S/C10H11NO5/c1-5(12)16-4-11-8-6(9(11)13)3-7(8)10(14)15-2/h3,6,8H,4H2,1-2H3/t6-,8-/m1/s1
InChIKeyKRDOVXSXIXSEQK-HTRCEHHLSA-N
MW225.20 g/mol
LogP-0.55
Rot. Bonds3

About methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate

methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate (PubChem CID 10609227) has the molecular formula C10H11NO5 and a molecular weight of 225.20 g/mol. Its IUPAC name is methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate
PubChem CID10609227
Molecular FormulaC10H11NO5
Molecular Weight225.20 g/mol
Exact Mass225.06
IUPAC Namemethyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate
SMILESCOC(=O)C1=C[C@H]2C(=O)N(COC(C)=O)[C@@H]12
InChIInChI=1S/C10H11NO5/c1-5(12)16-4-11-8-6(9(11)13)3-7(8)10(14)15-2/h3,6,8H,4H2,1-2H3/t6-,8-/m1/s1
InChIKeyKRDOVXSXIXSEQK-HTRCEHHLSA-N
XLogP-0.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.20
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-(acetyloxymethyl)-1,6-diethyl-2,5-dioxo-3a,6a-dihydroimidazo[4,5-d]imidazol-3-yl]methyl acetate
CID 708399
methyl (1S,2R,6R,7S)-3,5,9-trioxo-4-phenyl-4,8-diazatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 10471607
[(4S)-3,3-dimethyl-2-oxo-4-phenylazetidin-1-yl]methyl acetate
CID 10083311
methyl 3-propylcyclopropene-1-carboxylate
CID 23457985
methyl 3,4-dimethylcyclobutene-1-carboxylate
CID 12523848
ethyl 3-methyl-2,4-dioxo-3-azabicyclo[3.2.0]hept-6-ene-6-carboxylate
CID 171118014
dimethyl (1R,4S,7R)-7-acetyl-2-azabicyclo[2.2.2]oct-5-ene-2,6-dicarboxylate
CID 11254153
methyl 3,5,9-trioxo-4-phenyl-8-oxa-4-azatricyclo[5.2.2.02,6]undec-10-ene-11-carboxylate
CID 12595119
methyl 3-methyl-5-oxocyclopentene-1-carboxylate
CID 90775722
methyl (1S,12S,13R,17R)-3,14,16-trioxo-15-phenyl-2,10,15-triazapentacyclo[10.5.2.02,11.04,9.013,17]nonadeca-4,6,8,10,18-pentaene-18-carboxylate
CID 10477606
dimethyl (1S,2R,6R,7S)-6,7-dihydroxy-5,8,11,12-tetraoxotricyclo[5.3.1.12,6]dodeca-3,9-diene-3,10-dicarboxylate
CID 10737472
methyl 5-ethylcyclopenta-1,3-diene-1-carboxylate
CID 176533311

Frequently Asked Questions

What is the IUPAC name of methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate?
The IUPAC name of methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate (CID 10609227) is methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate.
What is the SMILES notation for methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate?
The canonical SMILES for methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate is COC(=O)C1=C[C@H]2C(=O)N(COC(C)=O)[C@@H]12.
What is the InChIKey of methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate?
The InChIKey is KRDOVXSXIXSEQK-HTRCEHHLSA-N. The full InChI is InChI=1S/C10H11NO5/c1-5(12)16-4-11-8-6(9(11)13)3-7(8)10(14)15-2/h3,6,8H,4H2,1-2H3/t6-,8-/m1/s1.
What are the key properties of methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate?
methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate has a molecular weight of 225.20 g/mol, XLogP of -0.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4R)-2-(acetyloxymethyl)-3-oxo-2-azabicyclo[2.2.0]hex-5-ene-6-carboxylate is sourced from PubChem (CID 10609227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).