[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C21H20ClNO6 — CID 8913702

IUPAC[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C21H20ClNO6/c22-16-12-15(13-17-19(16)28-11-10-27-17)21(25)29-18(14-4-2-1-3-5-14)20(24)23-6-8-26-9-7-23/h1-5,12-13,18H,6-11H2/t18-/m1/s1
InChIKeyFXYWXFDODUGHCC-GOSISDBHSA-N
MW417.85 g/mol
LogP2.87
Rot. Bonds4

About [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 8913702) has the molecular formula C21H20ClNO6 and a molecular weight of 417.85 g/mol. Its IUPAC name is [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID8913702
Molecular FormulaC21H20ClNO6
Molecular Weight417.85 g/mol
Exact Mass417.10
IUPAC Name[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESO=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C21H20ClNO6/c22-16-12-15(13-17-19(16)28-11-10-27-17)21(25)29-18(14-4-2-1-3-5-14)20(24)23-6-8-26-9-7-23/h1-5,12-13,18H,6-11H2/t18-/m1/s1
InChIKeyFXYWXFDODUGHCC-GOSISDBHSA-N
XLogP2.87
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-morpholin-4-yl-2-oxo-1-phenylethyl) 7-chloro-1,3-benzodioxole-5-carboxylate
CID 51110254
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7736777
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 2,6-dichlorobenzoate
CID 18198853
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-methoxybenzoate
CID 18198778
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-chloro-3-(diethylsulfamoyl)benzoate
CID 43031545
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 4-methylsulfanylbenzoate
CID 8913443
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-cyanobenzoate
CID 18199101
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-(trifluoromethoxy)benzoate
CID 51110252
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 3-(methoxymethyl)benzoate
CID 18199494
(2R)-1-morpholin-4-yl-2-phenyl-2-(2,4,5-trichlorophenoxy)ethanone
CID 7701309
(2-morpholin-4-yl-2-oxo-1-phenylethyl) 4-fluoro-3-morpholin-4-ylsulfonylbenzoate
CID 43031541
(2-morpholin-4-yl-2-oxo-1-phenylethyl) thiophene-2-carboxylate
CID 17446175

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 8913702) is [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is O=C(O[C@@H](C(=O)N1CCOCC1)c1ccccc1)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is FXYWXFDODUGHCC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H20ClNO6/c22-16-12-15(13-17-19(16)28-11-10-27-17)21(25)29-18(14-4-2-1-3-5-14)20(24)23-6-8-26-9-7-23/h1-5,12-13,18H,6-11H2/t18-/m1/s1.
What are the key properties of [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 417.85 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-morpholin-4-yl-2-oxo-1-phenylethyl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 8913702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).