ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

C18H19NO5 — CID 124722509

IUPACethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccccc3OC)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C18H19NO5/c1-3-23-17(21)14-13-8-9-18(24-13)10-19(16(20)15(14)18)11-6-4-5-7-12(11)22-2/h4-9,13-15H,3,10H2,1-2H3/t13-,14+,15+,18+/m1/s1
InChIKeyRLIPVWRVUCZGPJ-LLDVTBCESA-N
MW329.35 g/mol
LogP1.54
Rot. Bonds4

About ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate

ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 124722509) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID124722509
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Nameethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccccc3OC)C[C@@]23C=C[C@H]1O3
InChIInChI=1S/C18H19NO5/c1-3-23-17(21)14-13-8-9-18(24-13)10-19(16(20)15(14)18)11-6-4-5-7-12(11)22-2/h4-9,13-15H,3,10H2,1-2H3/t13-,14+,15+,18+/m1/s1
InChIKeyRLIPVWRVUCZGPJ-LLDVTBCESA-N
XLogP1.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate with MolForge

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Related Compounds

2-methylpropyl 3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 4254111
ethyl (1R,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124713115
propan-2-yl (1R,5R,6R,7S)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163017828
methyl (1R,5S,6R,7S)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 941354
propyl (1R,5S,6R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98148362
propyl (1R,5R,6S,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124723915
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
butyl (1S,5R,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 5389835
methyl (1R,5R,6S,7R)-3-naphthalen-1-yl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124776006
benzyl (1R,5S,6S,7S)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2013055
2-methylpropyl (5S,7R)-3-(2-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810241
propyl (1S,5R,6S,7R)-3-(2-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11878040

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 124722509) is ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)[C@@H]1[C@H]2C(=O)N(c3ccccc3OC)C[C@@]23C=C[C@H]1O3.
What is the InChIKey of ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is RLIPVWRVUCZGPJ-LLDVTBCESA-N. The full InChI is InChI=1S/C18H19NO5/c1-3-23-17(21)14-13-8-9-18(24-13)10-19(16(20)15(14)18)11-6-4-5-7-12(11)22-2/h4-9,13-15H,3,10H2,1-2H3/t13-,14+,15+,18+/m1/s1.
What are the key properties of ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 329.35 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R,7R)-3-(2-methoxyphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 124722509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).