dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

C11H14O4 — CID 124541983

IUPACdimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyTUYAPTALYLXCPD-BQBZGAKWSA-N
MW210.23 g/mol
LogP1.06
Rot. Bonds2

About dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate

dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (PubChem CID 124541983) has the molecular formula C11H14O4 and a molecular weight of 210.23 g/mol. Its IUPAC name is dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
PubChem CID124541983
Molecular FormulaC11H14O4
Molecular Weight210.23 g/mol
Exact Mass210.09
IUPAC Namedimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@H]2CC[C@H]1C2
InChIInChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1
InChIKeyTUYAPTALYLXCPD-BQBZGAKWSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylic acid;dimethyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 160697339
dimethyl (1R,3S,6S,8R)-3,6-dimethyltricyclo[6.2.1.02,7]undeca-2(7),4-diene-4,5-dicarboxylate
CID 98158891
diacetyl bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 174440048
dimethyl tricyclo[6.2.1.02,7]undeca-2,4,6-triene-4,5-dicarboxylate
CID 13411242
bis(2-methylpropyl) bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 70926071
tetramethyl (2S,7R)-tricyclo[6.2.1.02,7]undeca-3,5-diene-3,4,5,6-tetracarboxylate
CID 134941321
methyl (1R,2S,5R,6S)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 10856315
methyl 5-[4-(2-methoxycarbonylpyrimidin-5-yl)cyclohexyl]pyrimidine-2-carboxylate
CID 170080455
methyl (1S,2R,5S,6R)-4-methyltricyclo[4.2.1.02,5]non-3-ene-3-carboxylate
CID 102176632
methyl 2-[4-(5-methoxycarbonylpyrimidin-2-yl)cyclohexyl]pyrimidine-5-carboxylate
CID 170080453
methyl (1R,5R)-8-hydroxyiminobicyclo[3.2.1]octane-3-carboxylate
CID 98469608
3-methoxycarbonyl-5,6-dimethylbicyclo[2.2.1]hept-2-ene-2-carboxylic acid
CID 70926384

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The IUPAC name of dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate (CID 124541983) is dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate.
What is the SMILES notation for dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The canonical SMILES for dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@H]2CC[C@H]1C2.
What is the InChIKey of dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
The InChIKey is TUYAPTALYLXCPD-BQBZGAKWSA-N. The full InChI is InChI=1S/C11H14O4/c1-14-10(12)8-6-3-4-7(5-6)9(8)11(13)15-2/h6-7H,3-5H2,1-2H3/t6-,7-/m0/s1.
What are the key properties of dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate?
dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate has a molecular weight of 210.23 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,4S)-bicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate is sourced from PubChem (CID 124541983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).