ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate

C20H23NO4 — CID 10831093

IUPACethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate
SMILESCCOC(=O)[C@@]12CC3Cc4ccccc4N4CCCC(C)(C1=O)[C@@]34O2
InChIInChI=1S/C20H23NO4/c1-3-24-17(23)19-12-14-11-13-7-4-5-8-15(13)21-10-6-9-18(2,16(19)22)20(14,21)25-19/h4-5,7-8,14H,3,6,9-12H2,1-2H3/t14?,18?,19-,20+/m1/s1
InChIKeyFMXMILAGBKCZFC-XQDOUHLSSA-N
MW341.41 g/mol
LogP2.47
Rot. Bonds2

About ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate

ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate (PubChem CID 10831093) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate.

Molecular Properties

Compound Nameethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate
PubChem CID10831093
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate
SMILESCCOC(=O)[C@@]12CC3Cc4ccccc4N4CCCC(C)(C1=O)[C@@]34O2
InChIInChI=1S/C20H23NO4/c1-3-24-17(23)19-12-14-11-13-7-4-5-8-15(13)21-10-6-9-18(2,16(19)22)20(14,21)25-19/h4-5,7-8,14H,3,6,9-12H2,1-2H3/t14?,18?,19-,20+/m1/s1
InChIKeyFMXMILAGBKCZFC-XQDOUHLSSA-N
XLogP2.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate with MolForge

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Related Compounds

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CID 11381252
diethyl 8,13-dioxo-15-oxa-9-azapentacyclo[12.2.1.02,7.09,16.012,16]heptadeca-2,4,6-triene-12,14-dicarboxylate
CID 101153686
ethyl (1S,6R,8R,9R,13S)-2-benzyl-6-methyl-7,10,12-trioxo-11-phenyl-14-oxa-2,11-diazatetracyclo[6.5.1.01,6.09,13]tetradecane-8-carboxylate
CID 10814855
ethyl (1R,2R,10S,11S,13R)-9-benzyl-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 11212604
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
ethyl 1-azatricyclo[6.2.2.02,7]dodeca-2,4,6-triene-8-carboxylate;hydrochloride
CID 157064125
2-(1-ethyl-2,3-dihydroindol-2-yl)acetic acid
CID 115106317
ethyl 7-azatricyclo[4.3.0.07,9]nona-1,3,5-triene-9-carboxylate
CID 89207064
ethyl (1R,2S,10R,17S,18S)-17-ethyl-12,20-dioxo-3,19-dioxa-13-azahexacyclo[15.2.1.02,10.04,9.010,18.013,18]icosa-4,6,8-triene-1-carboxylate
CID 101351403
ethyl 10-methyl-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-1-carboxylate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate?
The IUPAC name of ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate (CID 10831093) is ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate.
What is the SMILES notation for ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate?
The canonical SMILES for ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate is CCOC(=O)[C@@]12CC3Cc4ccccc4N4CCCC(C)(C1=O)[C@@]34O2.
What is the InChIKey of ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate?
The InChIKey is FMXMILAGBKCZFC-XQDOUHLSSA-N. The full InChI is InChI=1S/C20H23NO4/c1-3-24-17(23)19-12-14-11-13-7-4-5-8-15(13)21-10-6-9-18(2,16(19)22)20(14,21)25-19/h4-5,7-8,14H,3,6,9-12H2,1-2H3/t14?,18?,19-,20+/m1/s1.
What are the key properties of ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate?
ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,16S)-15-methyl-18-oxo-17-oxa-11-azapentacyclo[13.2.1.03,16.05,10.011,16]octadeca-5,7,9-triene-1-carboxylate is sourced from PubChem (CID 10831093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).