methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate

C12H16O5 — CID 11390807

IUPACmethyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@H]2CC(=O)[C@H](C2)[C@H]1C(=O)OC
InChIInChI=1S/C12H16O5/c1-16-10(14)5-7-6-3-8(9(13)4-6)11(7)12(15)17-2/h6-8,11H,3-5H2,1-2H3/t6-,7+,8+,11+/m1/s1
InChIKeyQSTXNWBIRSPKLH-GLLZPBPUSA-N
MW240.25 g/mol
LogP0.56
Rot. Bonds3

About methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate

methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 11390807) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID11390807
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Namemethyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)C[C@H]1[C@H]2CC(=O)[C@H](C2)[C@H]1C(=O)OC
InChIInChI=1S/C12H16O5/c1-16-10(14)5-7-6-3-8(9(13)4-6)11(7)12(15)17-2/h6-8,11H,3-5H2,1-2H3/t6-,7+,8+,11+/m1/s1
InChIKeyQSTXNWBIRSPKLH-GLLZPBPUSA-N
XLogP0.56
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2S,3S,4R)-3-(chloromethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 131123004
methyl 2-[(1R,3S,6S)-3-tricyclo[2.2.1.02,6]heptanyl]acetate
CID 131860871
methyl 2-(5-oxo-2,3,3a,4,6,6a-hexahydro-1H-pentalen-2-yl)acetate
CID 89283732
3-[(2-methylpropan-2-yl)oxycarbonyl]-6-oxobicyclo[2.2.1]heptane-2-carboxylic acid
CID 546645
methyl 2-[6-(2-methoxy-2-oxoethyl)-2-pentacyclo[5.4.1.03,10.05,9.08,11]dodecanyl]acetate
CID 13424932
trimethyl (2R,3S,3aS,4S,5S)-3-(2-methoxy-2-oxoethyl)-3,3a,4,5-tetrahydro-2H-[1,2]oxazolo[2,3-b][1,2]oxazole-2,4,5-tricarboxylate
CID 124718858
methyl (1R,2S,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 99941546
methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 98148498
methyl (1S,2R,3R,5S,6S)-3-acetyloxy-5-formyl-2-methoxy-6-(2-methoxy-2-oxoethyl)cyclohexane-1-carboxylate
CID 11024000
methyl 3-oxobicyclo[3.1.0]hexane-6-carboxylate
CID 130028820
cis-methyl (1R,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746697
trans-methyl (1S,2S)-2-(2-methoxy-2-oxoethyl)cyclopropane-1-carboxylate
CID 91746696

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 11390807) is methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)C[C@H]1[C@H]2CC(=O)[C@H](C2)[C@H]1C(=O)OC.
What is the InChIKey of methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is QSTXNWBIRSPKLH-GLLZPBPUSA-N. The full InChI is InChI=1S/C12H16O5/c1-16-10(14)5-7-6-3-8(9(13)4-6)11(7)12(15)17-2/h6-8,11H,3-5H2,1-2H3/t6-,7+,8+,11+/m1/s1.
What are the key properties of methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4R)-3-(2-methoxy-2-oxoethyl)-6-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 11390807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).