methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate

C22H23NO6 — CID 70107118

IUPACmethyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCOC(=O)C1COc2cc(C[C@H](C)N3CC(c4ccccc4)OC3=O)ccc2O1
InChIInChI=1S/C22H23NO6/c1-14(23-12-19(29-22(23)25)16-6-4-3-5-7-16)10-15-8-9-17-18(11-15)27-13-20(28-17)21(24)26-2/h3-9,11,14,19-20H,10,12-13H2,1-2H3/t14-,19?,20?/m0/s1
InChIKeyJKUJKBIMWAGYCA-JAGHRAMZSA-N
MW397.43 g/mol
LogP3.12
Rot. Bonds5

About methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate

methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate (PubChem CID 70107118) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
PubChem CID70107118
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Namemethyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
SMILESCOC(=O)C1COc2cc(C[C@H](C)N3CC(c4ccccc4)OC3=O)ccc2O1
InChIInChI=1S/C22H23NO6/c1-14(23-12-19(29-22(23)25)16-6-4-3-5-7-16)10-15-8-9-17-18(11-15)27-13-20(28-17)21(24)26-2/h3-9,11,14,19-20H,10,12-13H2,1-2H3/t14-,19?,20?/m0/s1
InChIKeyJKUJKBIMWAGYCA-JAGHRAMZSA-N
XLogP3.12
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-6-(2-oxopropyl)-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54517168
methyl 6-[2-[[3-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 54347874
(2R)-6-[(2S)-2-iodopropyl]-N-[(1S)-1-phenylethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 69118566
(5R)-5-(3-chlorophenyl)-3-[(2S)-1-(3,4-dihydroxyphenyl)propan-2-yl]-1,3-oxazolidin-2-one
CID 67823889
methyl 6-[2-[[2-(1,3-benzodioxol-5-yl)-2-hydroxyethyl]amino]propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate
CID 15480497
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861669
N-(2-amino-2-oxoethyl)-4-[2-[5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]benzamide
CID 14279414
2,3-dihydro-1,4-benzodioxin-3-yl-[4-(1-phenylpropan-2-yl)piperazin-1-yl]methanone
CID 134109844
[(2S)-1-[[(2R)-1-[(2R)-2-carboxy-2,3-dihydro-1,4-benzodioxin-6-yl]propan-2-yl]amino]-3-(2-chlorophenoxy)propan-2-yl]oxidanium
CID 142221733
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2436876
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
3-(2,3-dihydro-1,4-benzodioxin-3-yl)-3-oxopropanoic acid
CID 170887001

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The IUPAC name of methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate (CID 70107118) is methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate.
What is the SMILES notation for methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The canonical SMILES for methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate is COC(=O)C1COc2cc(C[C@H](C)N3CC(c4ccccc4)OC3=O)ccc2O1.
What is the InChIKey of methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
The InChIKey is JKUJKBIMWAGYCA-JAGHRAMZSA-N. The full InChI is InChI=1S/C22H23NO6/c1-14(23-12-19(29-22(23)25)16-6-4-3-5-7-16)10-15-8-9-17-18(11-15)27-13-20(28-17)21(24)26-2/h3-9,11,14,19-20H,10,12-13H2,1-2H3/t14-,19?,20?/m0/s1.
What are the key properties of methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate?
methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate has a molecular weight of 397.43 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2S)-2-(2-oxo-5-phenyl-1,3-oxazolidin-3-yl)propyl]-2,3-dihydro-1,4-benzodioxine-2-carboxylate is sourced from PubChem (CID 70107118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).