dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

C12H18O4 — CID 11876864

IUPACdimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@]1(C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-12(11(14)16-3)8-5-4-7(6-8)9(12)10(13)15-2/h7-9H,4-6H2,1-3H3/t7-,8+,9+,12+/m0/s1
InChIKeyYVVIKPJBPDEBTR-FNOROQBZSA-N
MW226.27 g/mol
LogP1.38
Rot. Bonds2

About dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate

dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (PubChem CID 11876864) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
PubChem CID11876864
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namedimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@]1(C)C(=O)OC
InChIInChI=1S/C12H18O4/c1-12(11(14)16-3)8-5-4-7(6-8)9(12)10(13)15-2/h7-9H,4-6H2,1-3H3/t7-,8+,9+,12+/m0/s1
InChIKeyYVVIKPJBPDEBTR-FNOROQBZSA-N
XLogP1.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,3S,4R)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 7096076
dimethyl 2-methylbicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 13003697
1-[(1S,2S,4S)-3,3-dimethyl-2-bicyclo[2.2.1]heptanyl]ethanone
CID 98051573
trimethyl (2R,3R)-bicyclo[2.2.2]octane-1,2,3-tricarboxylate
CID 915119
dimethyl 1,4-dimethyl-7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 5081715
dimethyl 15,16-diazahexacyclo[6.6.2.13,6.110,13.02,7.09,14]octadec-15-ene-1,8-dicarboxylate
CID 15419164
methyl (1R,2R,4S)-2-methylbicyclo[2.2.1]heptane-2-carboxylate
CID 6427528
dimethyl 2-methyl-7-azabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 141497972
methyl 5-hydroxy-2,2-dimethylcyclopentane-1-carboxylate
CID 170070981
methyl 3-iodobicyclo[2.2.1]heptane-2-carboxylate
CID 134934568
methyl 3-carbonochloridoyloxy-2,2-dimethylcyclopropane-1-carboxylate
CID 88742944
dimethyl 11-oxo-6-oxatricyclo[6.3.2.04,12]tridecane-12,13-dicarboxylate
CID 22298031

Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The IUPAC name of dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate (CID 11876864) is dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is COC(=O)[C@H]1[C@H]2CC[C@H](C2)[C@@]1(C)C(=O)OC.
What is the InChIKey of dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
The InChIKey is YVVIKPJBPDEBTR-FNOROQBZSA-N. The full InChI is InChI=1S/C12H18O4/c1-12(11(14)16-3)8-5-4-7(6-8)9(12)10(13)15-2/h7-9H,4-6H2,1-3H3/t7-,8+,9+,12+/m0/s1.
What are the key properties of dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate?
dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate has a molecular weight of 226.27 g/mol, XLogP of 1.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,2R,3S,4S)-2-methylbicyclo[2.2.1]heptane-2,3-dicarboxylate is sourced from PubChem (CID 11876864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).