ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate

C18H21NO4 — CID 6984581

IUPACethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N[C@H]2c3ccccc3O[C@H]3CCCC[C@@]132
InChIInChI=1S/C18H21NO4/c1-2-22-17(21)14-16(20)19-15-11-7-3-4-8-12(11)23-13-9-5-6-10-18(13,14)15/h3-4,7-8,13-15H,2,5-6,9-10H2,1H3,(H,19,20)/t13-,14-,15-,18-/m0/s1
InChIKeySEVNYVDCZGGKSS-XSWJXKHESA-N
MW315.37 g/mol
LogP2.36
Rot. Bonds2

About ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate

ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate (PubChem CID 6984581) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate.

Molecular Properties

Compound Nameethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate
PubChem CID6984581
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C(=O)N[C@H]2c3ccccc3O[C@H]3CCCC[C@@]132
InChIInChI=1S/C18H21NO4/c1-2-22-17(21)14-16(20)19-15-11-7-3-4-8-12(11)23-13-9-5-6-10-18(13,14)15/h3-4,7-8,13-15H,2,5-6,9-10H2,1H3,(H,19,20)/t13-,14-,15-,18-/m0/s1
InChIKeySEVNYVDCZGGKSS-XSWJXKHESA-N
XLogP2.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate with MolForge

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Launch Full Analysis

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate?
The IUPAC name of ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate (CID 6984581) is ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate.
What is the SMILES notation for ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate?
The canonical SMILES for ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate is CCOC(=O)[C@@H]1C(=O)N[C@H]2c3ccccc3O[C@H]3CCCC[C@@]132.
What is the InChIKey of ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate?
The InChIKey is SEVNYVDCZGGKSS-XSWJXKHESA-N. The full InChI is InChI=1S/C18H21NO4/c1-2-22-17(21)14-16(20)19-15-11-7-3-4-8-12(11)23-13-9-5-6-10-18(13,14)15/h3-4,7-8,13-15H,2,5-6,9-10H2,1H3,(H,19,20)/t13-,14-,15-,18-/m0/s1.
What are the key properties of ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate?
ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,2S,5R,13S)-3-oxo-12-oxa-4-azatetracyclo[11.4.0.01,5.06,11]heptadeca-6,8,10-triene-2-carboxylate is sourced from PubChem (CID 6984581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).