[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C19H21NO6 — CID 11903596

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)[C@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C19H21NO6/c1-2-24-13-6-4-3-5-12(13)20-15(21)9-25-18(22)16-10-7-11-14(8-10)26-19(23)17(11)16/h3-6,10-11,14,16-17H,2,7-9H2,1H3,(H,20,21)/t10-,11+,14-,16+,17+/m1/s1
InChIKeyFMQXWRIEQOZIQH-NUOXCTMSSA-N
MW359.38 g/mol
LogP1.76
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 11903596) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID11903596
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)[C@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2
InChIInChI=1S/C19H21NO6/c1-2-24-13-6-4-3-5-12(13)20-15(21)9-25-18(22)16-10-7-11-14(8-10)26-19(23)17(11)16/h3-6,10-11,14,16-17H,2,7-9H2,1H3,(H,20,21)/t10-,11+,14-,16+,17+/m1/s1
InChIKeyFMQXWRIEQOZIQH-NUOXCTMSSA-N
XLogP1.76
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3S,6R,7R,9R)-N-(2-ethoxyphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 9067289
[2-(2,3-dimethylanilino)-2-oxoethyl] (1R,3R,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 51890912
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903575
[2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7424489
[2-(4-methylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125701
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164226
[2-(3-methoxyanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 6494136
[2-(3-methoxyanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124716732
[2-(2,4-dichloroanilino)-2-oxoethyl] (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936254
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 21174865
(1R,3S,6R,7R,9R)-N-(2-methylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 7438030
[2-(2-ethoxyanilino)-2-oxoethyl] 2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetate
CID 98641122

Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 11903596) is [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCOc1ccccc1NC(=O)COC(=O)[C@H]1[C@@H]2C[C@@H]3[C@@H]1C(=O)O[C@@H]3C2.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is FMQXWRIEQOZIQH-NUOXCTMSSA-N. The full InChI is InChI=1S/C19H21NO6/c1-2-24-13-6-4-3-5-12(13)20-15(21)9-25-18(22)16-10-7-11-14(8-10)26-19(23)17(11)16/h3-6,10-11,14,16-17H,2,7-9H2,1H3,(H,20,21)/t10-,11+,14-,16+,17+/m1/s1.
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 359.38 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 11903596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).