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

C19H19NO6 — CID 124766217

IUPAC[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@H]4C3)cc1
InChIInChI=1S/C19H19NO6/c1-9(21)10-2-4-12(5-3-10)20-15(22)8-25-18(23)16-11-6-13-14(7-11)26-19(24)17(13)16/h2-5,11,13-14,16-17H,6-8H2,1H3,(H,20,22)/t11-,13+,14+,16-,17+/m1/s1
InChIKeyVJRRGVUYOXJSEL-VJOHVRBBSA-N
MW357.36 g/mol
LogP1.57
Rot. Bonds5

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

[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 124766217) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID124766217
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@H]4C3)cc1
InChIInChI=1S/C19H19NO6/c1-9(21)10-2-4-12(5-3-10)20-15(22)8-25-18(23)16-11-6-13-14(7-11)26-19(24)17(13)16/h2-5,11,13-14,16-17H,6-8H2,1H3,(H,20,22)/t11-,13+,14+,16-,17+/m1/s1
InChIKeyVJRRGVUYOXJSEL-VJOHVRBBSA-N
XLogP1.57
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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-anilino-2-oxoethyl) (1R,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903575
(2-anilino-2-oxoethyl) (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903576
[2-(4-butoxycarbonylanilino)-2-oxoethyl] (1R,3R,6S,7S,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 21174865
[2-oxo-2-(4-phenoxyanilino)ethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11936239
[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7263840
[2-(4-bromo-3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124723667
[2-(3-chloroanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164215
[2-(3-methoxyanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 6494136
[2-(2,6-dimethylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125687
[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-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164226

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 124766217) is [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(=O)c1ccc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@@H]2C(=O)O[C@H]4C3)cc1.
What is the InChIKey of [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is VJRRGVUYOXJSEL-VJOHVRBBSA-N. The full InChI is InChI=1S/C19H19NO6/c1-9(21)10-2-4-12(5-3-10)20-15(22)8-25-18(23)16-11-6-13-14(7-11)26-19(24)17(13)16/h2-5,11,13-14,16-17H,6-8H2,1H3,(H,20,22)/t11-,13+,14+,16-,17+/m1/s1.
What are the key properties of [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 357.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 124766217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).