methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate

C21H21NO5 — CID 25191313

IUPACmethyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](C)[C@H](CN1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-14(21(25)26-2)18(27-13-15-8-4-3-5-9-15)12-22-19(23)16-10-6-7-11-17(16)20(22)24/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyHFILIJQGHZDNQV-KSSFIOAISA-N
MW367.40 g/mol
LogP2.68
Rot. Bonds7

About methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate

methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate (PubChem CID 25191313) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate
PubChem CID25191313
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namemethyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate
SMILESCOC(=O)[C@@H](C)[C@H](CN1C(=O)c2ccccc2C1=O)OCc1ccccc1
InChIInChI=1S/C21H21NO5/c1-14(21(25)26-2)18(27-13-15-8-4-3-5-9-15)12-22-19(23)16-10-6-7-11-17(16)20(22)24/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m0/s1
InChIKeyHFILIJQGHZDNQV-KSSFIOAISA-N
XLogP2.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate with MolForge

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Related Compounds

2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
MS-2764
CID 3796131
Isoindolinone scaffold, 53
CID 16090405
Isoindolinone scaffold, 57
CID 16090453
(1,3-Dioxoisoindolin-2-yl)methyl 2-(((benzyloxy)carbonyl)amino)propanoate
CID 660529
Dimethyl 2,2'-(1,7-dioxa-4,10-diazacyclododecane-4,10-dicarbonyl)dibenzoate
CID 1121702
[2-(Dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986
2-(1,3-Dioxoisoindol-2-yl)ethyl 3-(2-methoxyphenoxy)propanoate
CID 2404400
2-Benzyloxycarbonylamino-3-methyl-pentanoic acid 1,3-dioxo-1,3-dihydro-isoindol-2-ylmethyl ester
CID 3844891
Phenacyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2875817
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate?
The IUPAC name of methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate (CID 25191313) is methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate.
What is the SMILES notation for methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate?
The canonical SMILES for methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate is COC(=O)[C@@H](C)[C@H](CN1C(=O)c2ccccc2C1=O)OCc1ccccc1.
What is the InChIKey of methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate?
The InChIKey is HFILIJQGHZDNQV-KSSFIOAISA-N. The full InChI is InChI=1S/C21H21NO5/c1-14(21(25)26-2)18(27-13-15-8-4-3-5-9-15)12-22-19(23)16-10-6-7-11-17(16)20(22)24/h3-11,14,18H,12-13H2,1-2H3/t14-,18-/m0/s1.
What are the key properties of methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate?
methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate has a molecular weight of 367.40 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-4-(1,3-dioxoisoindol-2-yl)-2-methyl-3-phenylmethoxybutanoate is sourced from PubChem (CID 25191313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).