methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate

C20H25NO8 — CID 58181770

IUPACmethyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)OC(C)(C)C)C2=O)c1
InChIInChI=1S/C20H25NO8/c1-12(22)28-16(19(25)29-20(2,3)4)15-17(23)21(9-10-27-15)14-8-6-7-13(11-14)18(24)26-5/h6-8,11,15-16H,9-10H2,1-5H3/t15-,16-/m1/s1
InChIKeyIIYSCHKMLJHHSD-HZPDHXFCSA-N
MW407.42 g/mol
LogP1.48
Rot. Bonds5

About methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate

methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate (PubChem CID 58181770) has the molecular formula C20H25NO8 and a molecular weight of 407.42 g/mol. Its IUPAC name is methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
PubChem CID58181770
Molecular FormulaC20H25NO8
Molecular Weight407.42 g/mol
Exact Mass407.16
IUPAC Namemethyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
SMILESCOC(=O)c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)OC(C)(C)C)C2=O)c1
InChIInChI=1S/C20H25NO8/c1-12(22)28-16(19(25)29-20(2,3)4)15-17(23)21(9-10-27-15)14-8-6-7-13(11-14)18(24)26-5/h6-8,11,15-16H,9-10H2,1-5H3/t15-,16-/m1/s1
InChIKeyIIYSCHKMLJHHSD-HZPDHXFCSA-N
XLogP1.48
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.42
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-[3-[methyl-(2-oxo-2-phenylmethoxyethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58181985
tert-butyl 2-acetyloxy-2-[(2R)-4-[3,5-bis(trifluoromethyl)phenyl]-3-oxomorpholin-2-yl]acetate
CID 87243623
methyl 2-[2-[1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]-5-(trifluoromethoxy)benzoate
CID 77243342
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(1-methyl-2-oxo-3,4-dihydroquinolin-7-yl)-3-oxomorpholin-2-yl]acetate
CID 67222320
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(6-fluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
CID 58181614
(2R)-2-acetyloxy-2-[3-oxo-4-[3-(trifluoromethoxy)phenyl]morpholin-2-yl]acetic acid
CID 67221715
tert-butyl (2R)-2-acetyloxy-2-[(2R)-4-(5,6-difluoro-3-pyridinyl)-3-oxomorpholin-2-yl]acetate
CID 58181967
tert-butyl (2R)-2-[(2R)-4-[3-[(2R,5R)-2,5-dimethylpyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]-2-hydroxyacetate
CID 58181599
benzyl 3-[2-[(1R)-1-acetyloxy-2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-4-cyanoanilino]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate
CID 67221646
tert-butyl 2-hydroxy-2-[(2R)-3-oxo-4-[3-(3-oxomorpholin-4-yl)phenyl]morpholin-2-yl]acetate
CID 67222708
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-[(3S)-3-methoxypyrrolidine-1-carbonyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290546
tert-butyl (2R)-2-hydroxy-2-[(2R)-4-[3-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]phenyl]-3-oxomorpholin-2-yl]acetate
CID 58290515

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?
The IUPAC name of methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate (CID 58181770) is methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate.
What is the SMILES notation for methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?
The canonical SMILES for methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate is COC(=O)c1cccc(N2CCO[C@H]([C@@H](OC(C)=O)C(=O)OC(C)(C)C)C2=O)c1.
What is the InChIKey of methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?
The InChIKey is IIYSCHKMLJHHSD-HZPDHXFCSA-N. The full InChI is InChI=1S/C20H25NO8/c1-12(22)28-16(19(25)29-20(2,3)4)15-17(23)21(9-10-27-15)14-8-6-7-13(11-14)18(24)26-5/h6-8,11,15-16H,9-10H2,1-5H3/t15-,16-/m1/s1.
What are the key properties of methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate?
methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate has a molecular weight of 407.42 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2R)-2-[(1R)-1-acetyloxy-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3-oxomorpholin-4-yl]benzoate is sourced from PubChem (CID 58181770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).