(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

C21H19F2NO4 — CID 55935128

IUPAC(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1cccc(F)c1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19F2NO4/c1-3-12(2)18(21(27)28-11-13-7-6-10-16(22)17(13)23)24-19(25)14-8-4-5-9-15(14)20(24)26/h4-10,12,18H,3,11H2,1-2H3/t12-,18-/m0/s1
InChIKeyALVIGYYVAXLHGY-SGTLLEGYSA-N
MW387.38 g/mol
LogP3.72
Rot. Bonds6

About (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate

(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (PubChem CID 55935128) has the molecular formula C21H19F2NO4 and a molecular weight of 387.38 g/mol. Its IUPAC name is (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.

Molecular Properties

Compound Name(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
PubChem CID55935128
Molecular FormulaC21H19F2NO4
Molecular Weight387.38 g/mol
Exact Mass387.13
IUPAC Name(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)OCc1cccc(F)c1F)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H19F2NO4/c1-3-12(2)18(21(27)28-11-13-7-6-10-16(22)17(13)23)24-19(25)14-8-4-5-9-15(14)20(24)26/h4-10,12,18H,3,11H2,1-2H3/t12-,18-/m0/s1
InChIKeyALVIGYYVAXLHGY-SGTLLEGYSA-N
XLogP3.72
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944497
2-(1,3-dioxoisoindol-2-yl)-N-[(2-fluorophenyl)methyl]-3-methylpentanamide
CID 84873550
(2R,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoic acid
CID 774771
phenacyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942442
naphthalen-1-ylmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2597031
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942607
1,3-benzothiazol-2-ylmethyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942454
[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 55944378
(2,4-dichlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533806
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 92544123
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate
CID 8942428
(4-chlorophenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 7533799

Frequently Asked Questions

What is the IUPAC name of (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The IUPAC name of (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate (CID 55935128) is (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate.
What is the SMILES notation for (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The canonical SMILES for (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is CC[C@H](C)[C@@H](C(=O)OCc1cccc(F)c1F)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
The InChIKey is ALVIGYYVAXLHGY-SGTLLEGYSA-N. The full InChI is InChI=1S/C21H19F2NO4/c1-3-12(2)18(21(27)28-11-13-7-6-10-16(22)17(13)23)24-19(25)14-8-4-5-9-15(14)20(24)26/h4-10,12,18H,3,11H2,1-2H3/t12-,18-/m0/s1.
What are the key properties of (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate?
(2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate has a molecular weight of 387.38 g/mol, XLogP of 3.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-difluorophenyl)methyl (2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanoate is sourced from PubChem (CID 55935128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).