(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C19H20FNO5 — CID 7644846

IUPAC(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCOc1ccc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1F
InChIInChI=1S/C19H20FNO5/c1-25-16-7-6-12(10-15(16)20)11-26-17(22)8-9-21-18(23)13-4-2-3-5-14(13)19(21)24/h2-3,6-7,10,13-14H,4-5,8-9,11H2,1H3/t13-,14+
InChIKeyJPZOFNVGDJTVBX-OKILXGFUSA-N
MW361.37 g/mol
LogP2.22
Rot. Bonds6

About (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7644846) has the molecular formula C19H20FNO5 and a molecular weight of 361.37 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7644846
Molecular FormulaC19H20FNO5
Molecular Weight361.37 g/mol
Exact Mass361.13
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCOc1ccc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1F
InChIInChI=1S/C19H20FNO5/c1-25-16-7-6-12(10-15(16)20)11-26-17(22)8-9-21-18(23)13-4-2-3-5-14(13)19(21)24/h2-3,6-7,10,13-14H,4-5,8-9,11H2,1H3/t13-,14+
InChIKeyJPZOFNVGDJTVBX-OKILXGFUSA-N
XLogP2.22
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8521883
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845935
(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906738
methyl 3-[3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyloxymethyl]benzoate
CID 22108794
(4-cyanophenyl)methyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351099
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(3,4-dimethoxyphenyl)methyl]-N-methylpropanamide
CID 25387610
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644687
[2-(4-ethylphenyl)-2-oxoethyl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644691
[2-(4-methoxyphenyl)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7351064
3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 7900754
[2-(4-fluorophenyl)-2-oxoethyl] 3-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 4558285

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7644846) is (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is COc1ccc(COC(=O)CCN2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is JPZOFNVGDJTVBX-OKILXGFUSA-N. The full InChI is InChI=1S/C19H20FNO5/c1-25-16-7-6-12(10-15(16)20)11-26-17(22)8-9-21-18(23)13-4-2-3-5-14(13)19(21)24/h2-3,6-7,10,13-14H,4-5,8-9,11H2,1H3/t13-,14+.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 361.37 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7644846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).