ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate

C12H14N4O3 — CID 155425476

IUPACethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)N[C@H](C)CO3
InChIInChI=1S/C12H14N4O3/c1-3-18-12(17)8-4-13-16-5-9-10(15-11(8)16)14-7(2)6-19-9/h4-5,7H,3,6H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyXDEMHNHHJYSPKC-SSDOTTSWSA-N
MW262.27 g/mol
LogP1.10
Rot. Bonds2

About ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate

ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate (PubChem CID 155425476) has the molecular formula C12H14N4O3 and a molecular weight of 262.27 g/mol. Its IUPAC name is ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
PubChem CID155425476
Molecular FormulaC12H14N4O3
Molecular Weight262.27 g/mol
Exact Mass262.11
IUPAC Nameethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate
SMILESCCOC(=O)c1cnn2cc3c(nc12)N[C@H](C)CO3
InChIInChI=1S/C12H14N4O3/c1-3-18-12(17)8-4-13-16-5-9-10(15-11(8)16)14-7(2)6-19-9/h4-5,7H,3,6H2,1-2H3,(H,14,15)/t7-/m1/s1
InChIKeyXDEMHNHHJYSPKC-SSDOTTSWSA-N
XLogP1.10
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The IUPAC name of ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate (CID 155425476) is ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate.
What is the SMILES notation for ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The canonical SMILES for ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate is CCOC(=O)c1cnn2cc3c(nc12)N[C@H](C)CO3.
What is the InChIKey of ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
The InChIKey is XDEMHNHHJYSPKC-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H14N4O3/c1-3-18-12(17)8-4-13-16-5-9-10(15-11(8)16)14-7(2)6-19-9/h4-5,7H,3,6H2,1-2H3,(H,14,15)/t7-/m1/s1.
What are the key properties of ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate?
ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate has a molecular weight of 262.27 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (12R)-12-methyl-10-oxa-2,6,7,13-tetrazatricyclo[7.4.0.03,7]trideca-1,3,5,8-tetraene-4-carboxylate is sourced from PubChem (CID 155425476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).