methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate

C12H10FNO4 — CID 135056176

IUPACmethyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate
SMILESCOC(=O)[C@H](F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10FNO4/c1-18-12(17)9(13)6-14-10(15)7-4-2-3-5-8(7)11(14)16/h2-5,9H,6H2,1H3/t9-/m1/s1
InChIKeyVPVYKUJULQZCAS-SECBINFHSA-N
MW251.21 g/mol
LogP0.79
Rot. Bonds3

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

methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate (PubChem CID 135056176) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate
PubChem CID135056176
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Namemethyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate
SMILESCOC(=O)[C@H](F)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10FNO4/c1-18-12(17)9(13)6-14-10(15)7-4-2-3-5-8(7)11(14)16/h2-5,9H,6H2,1H3/t9-/m1/s1
InChIKeyVPVYKUJULQZCAS-SECBINFHSA-N
XLogP0.79
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.79
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

Phosmet
CID 12901
N-Methylphthalimide
CID 11074
Phosmet oxon
CID 77323
N-(2,3-Epoxypropyl)phthalimide
CID 21601
Isopropylphthalimide
CID 67535
N-(hydroxymethyl)phthalimide
CID 8354
N-Butylphthalimide
CID 73812
Chloromethylphthalimide
CID 87154
N-Ethylphthalimide
CID 21120
N-Carbethoxyphthalimide
CID 31187
N-Phthaloylglycine
CID 20825
2-Phthalimidopropionic acid
CID 86884

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate?
The IUPAC name of methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate (CID 135056176) is methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate.
What is the SMILES notation for methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate?
The canonical SMILES for methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate is COC(=O)[C@H](F)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate?
The InChIKey is VPVYKUJULQZCAS-SECBINFHSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-18-12(17)9(13)6-14-10(15)7-4-2-3-5-8(7)11(14)16/h2-5,9H,6H2,1H3/t9-/m1/s1.
What are the key properties of methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate?
methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate has a molecular weight of 251.21 g/mol, XLogP of 0.79, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-(1,3-dioxoisoindol-2-yl)-2-fluoropropanoate is sourced from PubChem (CID 135056176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).