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

C9H12O3 — CID 98148498

IUPACmethyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2
InChIInChI=1S/C9H12O3/c1-12-9(11)7-3-5-2-6(7)8(10)4-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyXHNOTHJTHRGVSI-LYFYHCNISA-N
MW168.19 g/mol
LogP0.77
Rot. Bonds1

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

methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 98148498) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
PubChem CID98148498
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Namemethyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2
InChIInChI=1S/C9H12O3/c1-12-9(11)7-3-5-2-6(7)8(10)4-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m0/s1
InChIKeyXHNOTHJTHRGVSI-LYFYHCNISA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (1R,2S,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate
CID 99941546
(1R,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxamide
CID 129371767
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
dimethyl 4,5-dimethylcyclohex-4-ene-1,2-dicarboxylate
CID 3271327
hexamethyl (2S,3R,6R,7S,10S,11R)-1,2,3,4,5,6,7,8,9,10,11,12-dodecahydrotriphenylene-2,3,6,7,10,11-hexacarboxylate
CID 7163303
methyl (4S)-3-oxo-2-oxabicyclo[2.2.1]heptane-5-carboxylate
CID 163554708
methyl bicyclo[2.2.2]octane-2-carboxylate
CID 159345583
dimethyl (1R,2S,5S)-bicyclo[2.2.1]heptane-2,5-dicarboxylate
CID 174166263
[(1S,2S,4S)-6-oxo-2-bicyclo[2.2.1]heptanyl]methyl acetate
CID 67885029
trans-methyl (1S,2S)-2-phenylcyclopropane-1-carboxylate
CID 642984
trans-(1R,2R)-2-methoxycarbonyl-4-oxocyclopentane-1-carboxylic acid
CID 118988969

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate (CID 98148498) is methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CC(=O)[C@H]1C2.
What is the InChIKey of methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is XHNOTHJTHRGVSI-LYFYHCNISA-N. The full InChI is InChI=1S/C9H12O3/c1-12-9(11)7-3-5-2-6(7)8(10)4-5/h5-7H,2-4H2,1H3/t5-,6-,7+/m0/s1.
What are the key properties of methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate?
methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 168.19 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,4S)-6-oxobicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 98148498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).