[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

C20H21NO5 — CID 39967297

IUPAC[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCN(C)C(=O)[C@H](OC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-21(2)19(22)18(14-7-4-3-5-8-14)26-20(23)15-9-10-16-17(13-15)25-12-6-11-24-16/h3-5,7-10,13,18H,6,11-12H2,1-2H3/t18-/m1/s1
InChIKeyXEZKSIFHZGXQRW-GOSISDBHSA-N
MW355.39 g/mol
LogP2.83
Rot. Bonds4

About [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate

[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (PubChem CID 39967297) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
PubChem CID39967297
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
SMILESCN(C)C(=O)[C@H](OC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C20H21NO5/c1-21(2)19(22)18(14-7-4-3-5-8-14)26-20(23)15-9-10-16-17(13-15)25-12-6-11-24-16/h3-5,7-10,13,18H,6,11-12H2,1-2H3/t18-/m1/s1
InChIKeyXEZKSIFHZGXQRW-GOSISDBHSA-N
XLogP2.83
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate with MolForge

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Related Compounds

[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2646834
[(2S)-1-(N-methylanilino)-1-oxopropan-2-yl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580152
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841845
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-carbamoylbenzoate
CID 27765842
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-bromobenzoate
CID 18198752
[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl] pyridine-4-carboxylate
CID 7696216
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate
CID 46811447
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-methyl-3-sulfamoylbenzoate
CID 46660014
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579975
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 1,3-benzodioxole-5-carboxylate
CID 2646710
[2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 42921058
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 4-(methoxymethyl)benzoate
CID 7704010

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The IUPAC name of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate (CID 39967297) is [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate.
What is the SMILES notation for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The canonical SMILES for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is CN(C)C(=O)[C@H](OC(=O)c1ccc2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
The InChIKey is XEZKSIFHZGXQRW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H21NO5/c1-21(2)19(22)18(14-7-4-3-5-8-14)26-20(23)15-9-10-16-17(13-15)25-12-6-11-24-16/h3-5,7-10,13,18H,6,11-12H2,1-2H3/t18-/m1/s1.
What are the key properties of [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate?
[(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate has a molecular weight of 355.39 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(dimethylamino)-2-oxo-1-phenylethyl] 3,4-dihydro-2H-1,5-benzodioxepine-7-carboxylate is sourced from PubChem (CID 39967297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).