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

C21H25NO5 — CID 7424489

IUPAC[2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C21H25NO5/c1-3-11-6-5-7-12(4-2)19(11)22-16(23)10-26-20(24)17-13-8-14-15(9-13)27-21(25)18(14)17/h5-7,13-15,17-18H,3-4,8-10H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-/m1/s1
InChIKeyVPRFJIZEFDHWAX-MISMHTLLSA-N
MW371.43 g/mol
LogP2.49
Rot. Bonds6

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

[2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 7424489) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is [2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID7424489
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Name[2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCc1cccc(CC)c1NC(=O)COC(=O)[C@@H]1[C@@H]2C[C@@H]3[C@H]1C(=O)O[C@H]3C2
InChIInChI=1S/C21H25NO5/c1-3-11-6-5-7-12(4-2)19(11)22-16(23)10-26-20(24)17-13-8-14-15(9-13)27-21(25)18(14)17/h5-7,13-15,17-18H,3-4,8-10H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-/m1/s1
InChIKeyVPRFJIZEFDHWAX-MISMHTLLSA-N
XLogP2.49
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-(2,6-diethylanilino)-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-(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-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-(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-methylanilino)-2-oxoethyl] (1S,3R,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 98125701
[2-(2-ethoxyanilino)-2-oxoethyl] (1R,3R,6S,7R,9S)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 11903596
[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-(4-acetylanilino)-2-oxoethyl] (1R,3S,6S,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124766217
[2-(3,5-dimethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 7263840
[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

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [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) is [2-(2,6-diethylanilino)-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-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCc1cccc(CC)c1NC(=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-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is VPRFJIZEFDHWAX-MISMHTLLSA-N. The full InChI is InChI=1S/C21H25NO5/c1-3-11-6-5-7-12(4-2)19(11)22-16(23)10-26-20(24)17-13-8-14-15(9-13)27-21(25)18(14)17/h5-7,13-15,17-18H,3-4,8-10H2,1-2H3,(H,22,23)/t13-,14+,15+,17-,18-/m1/s1.
What are the key properties of [2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 2.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-diethylanilino)-2-oxoethyl] (1R,3S,6R,7R,9R)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 7424489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).