ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate

C16H21NO5 — CID 11381252

IUPACethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H]3CC(=O)N4CCC[C@@](CC)(C1=O)[C@]34O2
InChIInChI=1S/C16H21NO5/c1-3-14-6-5-7-17-11(18)8-10-9-15(12(14)19,13(20)21-4-2)22-16(10,14)17/h10H,3-9H2,1-2H3/t10-,14+,15+,16-/m1/s1
InChIKeyAOQDIZPLWLPZGN-GCUJQHFUSA-N
MW307.35 g/mol
LogP1.03
Rot. Bonds3

About ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate

ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate (PubChem CID 11381252) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate
PubChem CID11381252
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Nameethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate
SMILESCCOC(=O)[C@]12C[C@H]3CC(=O)N4CCC[C@@](CC)(C1=O)[C@]34O2
InChIInChI=1S/C16H21NO5/c1-3-14-6-5-7-17-11(18)8-10-9-15(12(14)19,13(20)21-4-2)22-16(10,14)17/h10H,3-9H2,1-2H3/t10-,14+,15+,16-/m1/s1
InChIKeyAOQDIZPLWLPZGN-GCUJQHFUSA-N
XLogP1.03
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate with MolForge

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Related Compounds

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CID 10831093
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
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CID 101351403
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CID 154990697
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diethyl 1-methylpiperidine-4,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate?
The IUPAC name of ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate (CID 11381252) is ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate.
What is the SMILES notation for ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate?
The canonical SMILES for ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate is CCOC(=O)[C@]12C[C@H]3CC(=O)N4CCC[C@@](CC)(C1=O)[C@]34O2.
What is the InChIKey of ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate?
The InChIKey is AOQDIZPLWLPZGN-GCUJQHFUSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-14-6-5-7-17-11(18)8-10-9-15(12(14)19,13(20)21-4-2)22-16(10,14)17/h10H,3-9H2,1-2H3/t10-,14+,15+,16-/m1/s1.
What are the key properties of ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate?
ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.03, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,10R,11R)-10-ethyl-5,13-dioxo-12-oxa-6-azatetracyclo[8.2.1.03,11.06,11]tridecane-1-carboxylate is sourced from PubChem (CID 11381252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).