methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate

C14H17NO4 — CID 56588961

IUPACmethyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
SMILESCOC(=O)N1C[C@H](OC)[C@H]2C[C@@H]1c1ccccc1O2
InChIInChI=1S/C14H17NO4/c1-17-13-8-15(14(16)18-2)10-7-12(13)19-11-6-4-3-5-9(10)11/h3-6,10,12-13H,7-8H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeyAATYRINYIPDLEI-RTXFEEFZSA-N
MW263.29 g/mol
LogP1.98
Rot. Bonds1

About methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate

methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate (PubChem CID 56588961) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate.

Molecular Properties

Compound Namemethyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
PubChem CID56588961
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Namemethyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate
SMILESCOC(=O)N1C[C@H](OC)[C@H]2C[C@@H]1c1ccccc1O2
InChIInChI=1S/C14H17NO4/c1-17-13-8-15(14(16)18-2)10-7-12(13)19-11-6-4-3-5-9(10)11/h3-6,10,12-13H,7-8H2,1-2H3/t10-,12-,13+/m1/s1
InChIKeyAATYRINYIPDLEI-RTXFEEFZSA-N
XLogP1.98
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The IUPAC name of methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate (CID 56588961) is methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate.
What is the SMILES notation for methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The canonical SMILES for methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate is COC(=O)N1C[C@H](OC)[C@H]2C[C@@H]1c1ccccc1O2.
What is the InChIKey of methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
The InChIKey is AATYRINYIPDLEI-RTXFEEFZSA-N. The full InChI is InChI=1S/C14H17NO4/c1-17-13-8-15(14(16)18-2)10-7-12(13)19-11-6-4-3-5-9(10)11/h3-6,10,12-13H,7-8H2,1-2H3/t10-,12-,13+/m1/s1.
What are the key properties of methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate?
methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate has a molecular weight of 263.29 g/mol, XLogP of 1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,9R,10S)-10-methoxy-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxylate is sourced from PubChem (CID 56588961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).