dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate

C13H16N2O4 — CID 11076310

IUPACdimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12N=N[C@@](C(=O)OC)([C@H]3C[C@H]31)[C@]1(C)C[C@H]21
InChIInChI=1S/C13H16N2O4/c1-11-5-8(11)12(9(16)18-2)6-4-7(6)13(11,15-14-12)10(17)19-3/h6-8H,4-5H2,1-3H3/t6-,7+,8+,11-,12-,13-/m1/s1
InChIKeyOJAXWCOHWRRNKI-QWIYAXAXSA-N
MW264.28 g/mol
LogP0.95
Rot. Bonds2

About dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate

dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate (PubChem CID 11076310) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
PubChem CID11076310
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Namedimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate
SMILESCOC(=O)[C@@]12N=N[C@@](C(=O)OC)([C@H]3C[C@H]31)[C@]1(C)C[C@H]21
InChIInChI=1S/C13H16N2O4/c1-11-5-8(11)12(9(16)18-2)6-4-7(6)13(11,15-14-12)10(17)19-3/h6-8H,4-5H2,1-3H3/t6-,7+,8+,11-,12-,13-/m1/s1
InChIKeyOJAXWCOHWRRNKI-QWIYAXAXSA-N
XLogP0.95
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate?
The IUPAC name of dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate (CID 11076310) is dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate.
What is the SMILES notation for dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate?
The canonical SMILES for dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate is COC(=O)[C@@]12N=N[C@@](C(=O)OC)([C@H]3C[C@H]31)[C@]1(C)C[C@H]21.
What is the InChIKey of dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate?
The InChIKey is OJAXWCOHWRRNKI-QWIYAXAXSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-11-5-8(11)12(9(16)18-2)6-4-7(6)13(11,15-14-12)10(17)19-3/h6-8H,4-5H2,1-3H3/t6-,7+,8+,11-,12-,13-/m1/s1.
What are the key properties of dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate?
dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,2R,4S,5R,6R,8S)-2-methyl-9,10-diazatetracyclo[3.3.2.02,4.06,8]dec-9-ene-1,5-dicarboxylate is sourced from PubChem (CID 11076310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).