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

C19H21NO5 — CID 7263840

IUPAC[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)c1
InChIInChI=1S/C19H21NO5/c1-9-3-10(2)5-12(4-9)20-15(21)8-24-18(22)16-11-6-13-14(7-11)25-19(23)17(13)16/h3-5,11,13-14,16-17H,6-8H2,1-2H3,(H,20,21)/t11-,13+,14+,16-,17-/m1/s1
InChIKeyAPLBQPMJUJOVAZ-RZQILNRJSA-N
MW343.38 g/mol
LogP1.98
Rot. Bonds4

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

[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 7263840) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID7263840
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCc1cc(C)cc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)c1
InChIInChI=1S/C19H21NO5/c1-9-3-10(2)5-12(4-9)20-15(21)8-24-18(22)16-11-6-13-14(7-11)25-19(23)17(13)16/h3-5,11,13-14,16-17H,6-8H2,1-2H3,(H,20,21)/t11-,13+,14+,16-,17-/m1/s1
InChIKeyAPLBQPMJUJOVAZ-RZQILNRJSA-N
XLogP1.98
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[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-(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-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124766217
[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-(3-methoxyanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124716732
[2-(2,6-dimethylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125687
N-(3,5-dimethylphenyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxamide
CID 6497078
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 3164226
[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

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [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) is [2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is Cc1cc(C)cc(NC(=O)COC(=O)[C@@H]2[C@@H]3C[C@@H]4[C@H]2C(=O)O[C@H]4C3)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is APLBQPMJUJOVAZ-RZQILNRJSA-N. The full InChI is InChI=1S/C19H21NO5/c1-9-3-10(2)5-12(4-9)20-15(21)8-24-18(22)16-11-6-13-14(7-11)25-19(23)17(13)16/h3-5,11,13-14,16-17H,6-8H2,1-2H3,(H,20,21)/t11-,13+,14+,16-,17-/m1/s1.
What are the key properties of [2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 343.38 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 7263840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).