methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate

C12H14N4O3 — CID 11777474

IUPACmethyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate
SMILESCOC(=O)c1c2c(nn1C)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C12H14N4O3/c1-15-10(12(18)19-2)8-9(14-15)11(17)16-5-3-4-7(16)6-13-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyLEMGYBNAWMFPOA-ZETCQYMHSA-N
MW262.27 g/mol
LogP0.53
Rot. Bonds1

About methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate

methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate (PubChem CID 11777474) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate.

Molecular Properties

Compound Namemethyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate
PubChem CID11777474
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Namemethyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate
SMILESCOC(=O)c1c2c(nn1C)C(=O)N1CCC[C@H]1C=N2
InChIInChI=1S/C12H14N4O3/c1-15-10(12(18)19-2)8-9(14-15)11(17)16-5-3-4-7(16)6-13-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1
InChIKeyLEMGYBNAWMFPOA-ZETCQYMHSA-N
XLogP0.53
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate?
The IUPAC name of methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate (CID 11777474) is methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate.
What is the SMILES notation for methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate?
The canonical SMILES for methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate is COC(=O)c1c2c(nn1C)C(=O)N1CCC[C@H]1C=N2.
What is the InChIKey of methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate?
The InChIKey is LEMGYBNAWMFPOA-ZETCQYMHSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-15-10(12(18)19-2)8-9(14-15)11(17)16-5-3-4-7(16)6-13-8/h6-7H,3-5H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate?
methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (10S)-5-methyl-2-oxo-1,4,5,8-tetrazatricyclo[8.3.0.03,7]trideca-3,6,8-triene-6-carboxylate is sourced from PubChem (CID 11777474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).