methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate

C18H14FNO4 — CID 135063629

IUPACmethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate
SMILESCOC(=O)[C@H](C(F)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14FNO4/c1-24-18(23)15(14(19)11-7-3-2-4-8-11)20-16(21)12-9-5-6-10-13(12)17(20)22/h2-10,14-15H,1H3/t14?,15-/m0/s1
InChIKeyQIKADVUKTJKFKV-LOACHALJSA-N
MW327.31 g/mol
LogP2.54
Rot. Bonds4

About methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate

methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate (PubChem CID 135063629) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate
PubChem CID135063629
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Namemethyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate
SMILESCOC(=O)[C@H](C(F)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14FNO4/c1-24-18(23)15(14(19)11-7-3-2-4-8-11)20-16(21)12-9-5-6-10-13(12)17(20)22/h2-10,14-15H,1H3/t14?,15-/m0/s1
InChIKeyQIKADVUKTJKFKV-LOACHALJSA-N
XLogP2.54
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 52.54
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

N-phthaloyl-L-glutamic acid
CID 160453
N-Phthaloylglycine
CID 20825
2-Phthalimidopropionic acid
CID 86884
N-Phthaloyl-DL-phenylalanine
CID 227754
alpha-Phthalimidopropiophenone
CID 519663
2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-methylbutanoic acid
CID 138417
N-Phthaloyl-DL-glutamic acid
CID 92225
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
2-[2-(4-fluorophenyl)-2-oxoethyl]-1H-isoindole-1,3(2H)-dione
CID 2815202
2-Phthalimidobutyrolactone
CID 2783926
4,5,6,7-tetrafluoro-2-[(1S)-1-phenylethyl]-2,3-dihydro-1H-isoindole-1,3-dione
CID 9883659
(2S)-2-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-3-phenylpropanoic acid
CID 334207

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate (CID 135063629) is methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate is COC(=O)[C@H](C(F)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate?
The InChIKey is QIKADVUKTJKFKV-LOACHALJSA-N. The full InChI is InChI=1S/C18H14FNO4/c1-24-18(23)15(14(19)11-7-3-2-4-8-11)20-16(21)12-9-5-6-10-13(12)17(20)22/h2-10,14-15H,1H3/t14?,15-/m0/s1.
What are the key properties of methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate?
methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate has a molecular weight of 327.31 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(1,3-dioxoisoindol-2-yl)-3-fluoro-3-phenylpropanoate is sourced from PubChem (CID 135063629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).