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

C18H13FN2O6 — CID 101052026

IUPACmethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13FN2O6/c1-27-18(24)15(9-10-6-7-13(19)14(8-10)21(25)26)20-16(22)11-4-2-3-5-12(11)17(20)23/h2-8,15H,9H2,1H3
InChIKeyAMTZHDGYLWPZAO-UHFFFAOYSA-N
MW372.31 g/mol
LogP2.11
Rot. Bonds5

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

methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate (PubChem CID 101052026) has the molecular formula C18H13FN2O6 and a molecular weight of 372.31 g/mol. Its IUPAC name is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate
PubChem CID101052026
Molecular FormulaC18H13FN2O6
Molecular Weight372.31 g/mol
Exact Mass372.08
IUPAC Namemethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate
SMILESCOC(=O)C(Cc1ccc(F)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H13FN2O6/c1-27-18(24)15(9-10-6-7-13(19)14(8-10)21(25)26)20-16(22)11-4-2-3-5-12(11)17(20)23/h2-8,15H,9H2,1H3
InChIKeyAMTZHDGYLWPZAO-UHFFFAOYSA-N
XLogP2.11
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2385615
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-nitrophenyl)acetate
CID 9112714
4-nitro-2-(1-phenylethyl)-1H-isoindole-1,3(2H)-dione
CID 2827467
[2-(N-methylanilino)-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2563350
Ethyl 3-(4-aminophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoate hydrochloride
CID 2830981
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl 2-[(4-methylbenzoyl)amino]-3-(3-nitrophenyl)acrylate
CID 5504787
N-benzyl-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2385259
N-cyclohexyl-N-ethyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8820907
[2-(3-Nitrophenyl)-2-oxoethyl] 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]acetate
CID 2165745
2-(5-nitro-1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)acetic acid
CID 272737
2-(4-Nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-YL)propanoic acid
CID 2770878
3-(4-Nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-3-phenyl-propionic acid
CID 2865084

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate?
The IUPAC name of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate (CID 101052026) is methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate.
What is the SMILES notation for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate?
The canonical SMILES for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate is COC(=O)C(Cc1ccc(F)c([N+](=O)[O-])c1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate?
The InChIKey is AMTZHDGYLWPZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13FN2O6/c1-27-18(24)15(9-10-6-7-13(19)14(8-10)21(25)26)20-16(22)11-4-2-3-5-12(11)17(20)23/h2-8,15H,9H2,1H3.
What are the key properties of methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate?
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate has a molecular weight of 372.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-fluoro-3-nitrophenyl)propanoate is sourced from PubChem (CID 101052026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).