methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate

C18H14FNO4 — CID 146201481

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14FNO4/c1-24-18(23)15(10-11-6-8-12(19)9-7-11)20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyDAZZRPZJCNVIDO-HNNXBMFYSA-N
MW327.31 g/mol
LogP2.21
Rot. Bonds4

About methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate (PubChem CID 146201481) has the molecular formula C18H14FNO4 and a molecular weight of 327.31 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
PubChem CID146201481
Molecular FormulaC18H14FNO4
Molecular Weight327.31 g/mol
Exact Mass327.09
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate
SMILESCOC(=O)[C@H](Cc1ccc(F)cc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H14FNO4/c1-24-18(23)15(10-11-6-8-12(19)9-7-11)20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3/t15-/m0/s1
InChIKeyDAZZRPZJCNVIDO-HNNXBMFYSA-N
XLogP2.21
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 ≤ 52.21
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

ethane;methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-nitrophenyl)propanoate
CID 143263161
methyl (2S)-2-[13-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-3-phenylpropanoate;bis(propan-2-one)
CID 139090030
methyl (2S)-2-(1-imino-3-oxoisoindol-2-yl)-3-phenylpropanoate
CID 134821366
2-(1,3-dioxoisoindol-2-yl)-N-methoxy-3-phenylpropanamide
CID 118343365
(2R)-2-(1,3-dioxoisoindol-2-yl)-N-(4-fluorophenyl)-3-phenylpropanamide
CID 1076059
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
ethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 830179
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl 3-(4-hydroxyphenyl)-2-(4,5,6,7-tetrafluoro-1,3-dioxoisoindol-2-yl)propanoate
CID 4663260
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methoxycarbonylphenyl)propanoic acid
CID 146201500
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
(4-methoxyphenyl)methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 8926973

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate (CID 146201481) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate is COC(=O)[C@H](Cc1ccc(F)cc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate?
The InChIKey is DAZZRPZJCNVIDO-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H14FNO4/c1-24-18(23)15(10-11-6-8-12(19)9-7-11)20-16(21)13-4-2-3-5-14(13)17(20)22/h2-9,15H,10H2,1H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate has a molecular weight of 327.31 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 146201481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).