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

C19H21NO4 — CID 87048671

IUPACethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C1[C@H]2C=CC3(CN(c4ccc(CC)cc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C19H21NO4/c1-3-12-5-7-13(8-6-12)20-11-19-10-9-14(24-19)15(16(19)17(20)21)18(22)23-4-2/h5-10,14-16H,3-4,11H2,1-2H3/t14-,15?,16-,19?/m1/s1
InChIKeyMKUCCCRVUNKAPY-XZZQLLPFSA-N
MW327.38 g/mol
LogP2.10
Rot. Bonds4

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

ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (PubChem CID 87048671) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.

Molecular Properties

Compound Nameethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
PubChem CID87048671
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Nameethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
SMILESCCOC(=O)C1[C@H]2C=CC3(CN(c4ccc(CC)cc4)C(=O)[C@@H]13)O2
InChIInChI=1S/C19H21NO4/c1-3-12-5-7-13(8-6-12)20-11-19-10-9-14(24-19)15(16(19)17(20)21)18(22)23-4-2/h5-10,14-16H,3-4,11H2,1-2H3/t14-,15?,16-,19?/m1/s1
InChIKeyMKUCCCRVUNKAPY-XZZQLLPFSA-N
XLogP2.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.10
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 (1S,5S,6S,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 99647293
methyl (1S,5R,6R,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23328197
ethyl 3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3154597
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
pentyl 3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 3427693
benzyl (1R,5S,6R,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 2036968
(1S,5R,6S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11907242
(1R,5S,6R,7S)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 11860797
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,6R,7S)-3-(3-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 163074797
butyl (1R,5S,6S,7R)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 98142813
methyl (1S,5S,6S,7S)-3-(4-methylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate
CID 23306219

Frequently Asked Questions

What is the IUPAC name of ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The IUPAC name of ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate (CID 87048671) is ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate.
What is the SMILES notation for ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The canonical SMILES for ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is CCOC(=O)C1[C@H]2C=CC3(CN(c4ccc(CC)cc4)C(=O)[C@@H]13)O2.
What is the InChIKey of ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
The InChIKey is MKUCCCRVUNKAPY-XZZQLLPFSA-N. The full InChI is InChI=1S/C19H21NO4/c1-3-12-5-7-13(8-6-12)20-11-19-10-9-14(24-19)15(16(19)17(20)21)18(22)23-4-2/h5-10,14-16H,3-4,11H2,1-2H3/t14-,15?,16-,19?/m1/s1.
What are the key properties of ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate?
ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate has a molecular weight of 327.38 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S,7R)-3-(4-ethylphenyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylate is sourced from PubChem (CID 87048671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).