[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C20H20N2O6 — CID 7841845

IUPAC[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C20H20N2O6/c1-2-21-20(25)22-18(23)17(13-6-4-3-5-7-13)28-19(24)14-8-9-15-16(12-14)27-11-10-26-15/h3-9,12,17H,2,10-11H2,1H3,(H2,21,22,23,25)/t17-/m1/s1
InChIKeyJMLBINONQIKFCK-QGZVFWFLSA-N
MW384.39 g/mol
LogP2.20
Rot. Bonds5

About [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7841845) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7841845
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C20H20N2O6/c1-2-21-20(25)22-18(23)17(13-6-4-3-5-7-13)28-19(24)14-8-9-15-16(12-14)27-11-10-26-15/h3-9,12,17H,2,10-11H2,1H3,(H2,21,22,23,25)/t17-/m1/s1
InChIKeyJMLBINONQIKFCK-QGZVFWFLSA-N
XLogP2.20
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3,4-dimethylbenzoate
CID 8708894
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1H-indene-5-carboxylate
CID 9010623
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-hydroxy-4-methylbenzoate
CID 55460171
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-aminobenzoate
CID 7781331
[(1S)-2-(4-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2646834
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-methoxybenzoate
CID 7862107
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 6-chloropyridine-3-carboxylate
CID 8017831
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 4-(dimethylsulfamoyl)benzoate
CID 55316693
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(trifluoromethyl)benzoate
CID 7838955
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-(methylsulfonylmethyl)benzoate
CID 8836939
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 7775203
[(1S)-2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2579975

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7841845) is [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CCNC(=O)NC(=O)[C@H](OC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is JMLBINONQIKFCK-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-2-21-20(25)22-18(23)17(13-6-4-3-5-7-13)28-19(24)14-8-9-15-16(12-14)27-11-10-26-15/h3-9,12,17H,2,10-11H2,1H3,(H2,21,22,23,25)/t17-/m1/s1.
What are the key properties of [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7841845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).