(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C18H20FNO5 — CID 7906738

IUPAC(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCOc1ccc(COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1F
InChIInChI=1S/C18H20FNO5/c1-24-15-7-6-11(8-14(15)19)10-25-16(21)9-20-17(22)12-4-2-3-5-13(12)18(20)23/h6-8,12-13H,2-5,9-10H2,1H3/t12-,13+
InChIKeyYYPXXQYYISVILL-BETUJISGSA-N
MW349.36 g/mol
LogP2.05
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 7906738) has the molecular formula C18H20FNO5 and a molecular weight of 349.36 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID7906738
Molecular FormulaC18H20FNO5
Molecular Weight349.36 g/mol
Exact Mass349.13
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESCOc1ccc(COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1F
InChIInChI=1S/C18H20FNO5/c1-24-15-7-6-11(8-14(15)19)10-25-16(21)9-20-17(22)12-4-2-3-5-13(12)18(20)23/h6-8,12-13H,2-5,9-10H2,1H3/t12-,13+
InChIKeyYYPXXQYYISVILL-BETUJISGSA-N
XLogP2.05
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.36
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

[2-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55374072
2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(3-fluoro-4-methoxyphenyl)methyl]-N-methylacetamide
CID 92801693
(3-fluoro-4-methoxyphenyl)methyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7644846
methyl 4-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]oxymethyl]benzoate
CID 46516650
(3,5-dimethylphenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 51641082
(3-fluoro-4-methoxyphenyl)methyl 2-(4,4-diethyl-2,5-dioxoimidazolidin-1-yl)acetate
CID 7691245
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668
(3-fluoro-4-methoxyphenyl)methyl 2-(5-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 7796933
[2-(2-methoxyphenyl)-2-oxoethyl] 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939857
(4-nitrophenyl)methyl 2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 9116815
(2-chloro-6-fluorophenyl)methyl 2-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906828
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845935

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 7906738) is (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is COc1ccc(COC(=O)CN2C(=O)[C@H]3CCCC[C@H]3C2=O)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is YYPXXQYYISVILL-BETUJISGSA-N. The full InChI is InChI=1S/C18H20FNO5/c1-24-15-7-6-11(8-14(15)19)10-25-16(21)9-20-17(22)12-4-2-3-5-13(12)18(20)23/h6-8,12-13H,2-5,9-10H2,1H3/t12-,13+.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
(3-fluoro-4-methoxyphenyl)methyl 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 349.36 g/mol, XLogP of 2.05, 5 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 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 7906738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).