(4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

C18H19BrFNO4 — CID 7635085

IUPAC(4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCc1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNO4/c19-12-6-5-11(15(20)9-12)10-25-16(22)7-8-21-17(23)13-3-1-2-4-14(13)18(21)24/h5-6,9,13-14H,1-4,7-8,10H2/t13-,14-/m1/s1
InChIKeyXFZVIKPLRFIEMV-ZIAGYGMSSA-N
MW412.26 g/mol
LogP3.20
Rot. Bonds5

About (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate

(4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 7635085) has the molecular formula C18H19BrFNO4 and a molecular weight of 412.26 g/mol. Its IUPAC name is (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID7635085
Molecular FormulaC18H19BrFNO4
Molecular Weight412.26 g/mol
Exact Mass411.05
IUPAC Name(4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESO=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCc1ccc(Br)cc1F
InChIInChI=1S/C18H19BrFNO4/c19-12-6-5-11(15(20)9-12)10-25-16(22)7-8-21-17(23)13-3-1-2-4-14(13)18(21)24/h5-6,9,13-14H,1-4,7-8,10H2/t13-,14-/m1/s1
InChIKeyXFZVIKPLRFIEMV-ZIAGYGMSSA-N
XLogP3.20
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate with MolForge

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Related Compounds

naphthalen-1-ylmethyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635103
(4-bromo-2-fluorophenyl)methyl 3-(2-oxo-1,3-thiazolidin-3-yl)propanoate
CID 55442899
methyl 4-[3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoyloxymethyl]benzoate
CID 7635333
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635413
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 8577117
[2-(2-fluoroanilino)-2-oxoethyl] 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635529
(2,4-dichlorophenyl)methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792376
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635259
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98283157
cyclohexyl 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98555144
cyclohexyl 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 98555145
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635019

Frequently Asked Questions

What is the IUPAC name of (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 7635085) is (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is O=C(CCN1C(=O)[C@@H]2CCCC[C@H]2C1=O)OCc1ccc(Br)cc1F.
What is the InChIKey of (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is XFZVIKPLRFIEMV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H19BrFNO4/c19-12-6-5-11(15(20)9-12)10-25-16(22)7-8-21-17(23)13-3-1-2-4-14(13)18(21)24/h5-6,9,13-14H,1-4,7-8,10H2/t13-,14-/m1/s1.
What are the key properties of (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
(4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 412.26 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-2-fluorophenyl)methyl 3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7635085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).