ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate

C20H23NO4 — CID 15522574

IUPACethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N[C@@H]12
InChIInChI=1S/C20H23NO4/c1-3-24-17(23)20-15-14(12-8-4-5-9-13(12)21-15)19(25-20)11-7-6-10-18(19,2)16(20)22/h4-5,8-9,14-15,21H,3,6-7,10-11H2,1-2H3/t14-,15+,18+,19-,20+/m1/s1
InChIKeyZRNQDJISTLLVSI-OPTDIUSFSA-N
MW341.41 g/mol
LogP2.80
Rot. Bonds2

About ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate

ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate (PubChem CID 15522574) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate.

Molecular Properties

Compound Nameethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
PubChem CID15522574
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate
SMILESCCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N[C@@H]12
InChIInChI=1S/C20H23NO4/c1-3-24-17(23)20-15-14(12-8-4-5-9-13(12)21-15)19(25-20)11-7-6-10-18(19,2)16(20)22/h4-5,8-9,14-15,21H,3,6-7,10-11H2,1-2H3/t14-,15+,18+,19-,20+/m1/s1
InChIKeyZRNQDJISTLLVSI-OPTDIUSFSA-N
XLogP2.80
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The IUPAC name of ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate (CID 15522574) is ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate.
What is the SMILES notation for ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The canonical SMILES for ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate is CCOC(=O)[C@@]12O[C@]3(CCCC[C@@]3(C)C1=O)[C@@H]1c3ccccc3N[C@@H]12.
What is the InChIKey of ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
The InChIKey is ZRNQDJISTLLVSI-OPTDIUSFSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-24-17(23)20-15-14(12-8-4-5-9-13(12)21-15)19(25-20)11-7-6-10-18(19,2)16(20)22/h4-5,8-9,14-15,21H,3,6-7,10-11H2,1-2H3/t14-,15+,18+,19-,20+/m1/s1.
What are the key properties of ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate?
ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.80, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,2R,10S,11S,13R)-13-methyl-12-oxo-18-oxa-9-azapentacyclo[9.6.1.01,13.02,10.03,8]octadeca-3,5,7-triene-11-carboxylate is sourced from PubChem (CID 15522574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).