[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

C22H22N2O6 — CID 7395568

IUPAC[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)C1=COCCO1)c1ccccc1
InChIInChI=1S/C22H22N2O6/c1-15(16-7-3-2-4-8-16)23-21(26)17-9-5-6-10-18(17)24-20(25)14-30-22(27)19-13-28-11-12-29-19/h2-10,13,15H,11-12,14H2,1H3,(H,23,26)(H,24,25)/t15-/m1/s1
InChIKeyCHPZMKSPJZZCGM-OAHLLOKOSA-N
MW410.43 g/mol
LogP2.55
Rot. Bonds7

About [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate

[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (PubChem CID 7395568) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
PubChem CID7395568
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
SMILESC[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)C1=COCCO1)c1ccccc1
InChIInChI=1S/C22H22N2O6/c1-15(16-7-3-2-4-8-16)23-21(26)17-9-5-6-10-18(17)24-20(25)14-30-22(27)19-13-28-11-12-29-19/h2-10,13,15H,11-12,14H2,1H3,(H,23,26)(H,24,25)/t15-/m1/s1
InChIKeyCHPZMKSPJZZCGM-OAHLLOKOSA-N
XLogP2.55
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 41153718
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 4-hydroxybenzoate
CID 7866708
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] furan-3-carboxylate
CID 46648579
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 2,6-dimethoxybenzoate
CID 42971973
[2-(benzhydrylamino)-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 2353435
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] cyclopropanecarboxylate
CID 7863523
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8860848
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] thiophene-2-carboxylate
CID 42900841
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 8792122
cis-[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020412
[2-oxo-2-[2-(1-phenylethylcarbamoyl)anilino]ethyl] 1-hydroxycyclohexane-1-carboxylate
CID 46696756
[2-oxo-2-[2-[[(1S)-1-phenylethyl]carbamoyl]anilino]ethyl] (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 40833872

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The IUPAC name of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate (CID 7395568) is [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate.
What is the SMILES notation for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The canonical SMILES for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is C[C@@H](NC(=O)c1ccccc1NC(=O)COC(=O)C1=COCCO1)c1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
The InChIKey is CHPZMKSPJZZCGM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H22N2O6/c1-15(16-7-3-2-4-8-16)23-21(26)17-9-5-6-10-18(17)24-20(25)14-30-22(27)19-13-28-11-12-29-19/h2-10,13,15H,11-12,14H2,1H3,(H,23,26)(H,24,25)/t15-/m1/s1.
What are the key properties of [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate?
[2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate has a molecular weight of 410.43 g/mol, XLogP of 2.55, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[[(1R)-1-phenylethyl]carbamoyl]anilino]ethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate is sourced from PubChem (CID 7395568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).