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

C18H19NO4 — CID 163074797

IUPACethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(C)c4)C(=O)[C@H]13)O2
InChIInChI=1S/C18H19NO4/c1-3-22-17(21)14-13-7-8-18(23-13)10-19(16(20)15(14)18)12-6-4-5-11(2)9-12/h4-9,13-15H,3,10H2,1-2H3/t13-,14-,15-,18-/m0/s1
InChIKeyWGPUMASERPUING-XSWJXKHESA-N
MW313.35 g/mol
LogP1.84
Rot. Bonds3

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

ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 163074797) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID163074797
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)[C@H]1[C@@H]2C=C[C@@]3(CN(c4cccc(C)c4)C(=O)[C@H]13)O2
InChIInChI=1S/C18H19NO4/c1-3-22-17(21)14-13-7-8-18(23-13)10-19(16(20)15(14)18)12-6-4-5-11(2)9-12/h4-9,13-15H,3,10H2,1-2H3/t13-,14-,15-,18-/m0/s1
InChIKeyWGPUMASERPUING-XSWJXKHESA-N
XLogP1.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (5S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810186
butyl 3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3726156
pentyl (1R,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 124715556
2-methylpropyl (1S,5R,6S,7R)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11874811
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
(1R,5S,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
CID 906938
(1S,5R,6S,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 18556072
ethyl (1R,5R,6S,7S)-3-(4-bromophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163099843
ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 87048671
ethyl (1S,5R,6S,7S)-3-(4-chloro-3-fluorophenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23229791
propyl (5S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 86810174
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

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 163074797) is ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-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,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-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=C[C@@]3(CN(c4cccc(C)c4)C(=O)[C@H]13)O2.
What is the InChIKey of ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is WGPUMASERPUING-XSWJXKHESA-N. The full InChI is InChI=1S/C18H19NO4/c1-3-22-17(21)14-13-7-8-18(23-13)10-19(16(20)15(14)18)12-6-4-5-11(2)9-12/h4-9,13-15H,3,10H2,1-2H3/t13-,14-,15-,18-/m0/s1.
What are the key properties of ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5R,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 163074797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).