4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one

C29H31BrN2O3 — CID 57320730

IUPAC4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESO=C1C2C(C3CCCN3C2c2ccc(Br)cc2)C(C2CC2)N1C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C29H31BrN2O3/c30-21-12-10-19(11-13-21)27-26-25(22-7-4-14-31(22)27)28(20-8-9-20)32(29(26)33)23(24-16-34-17-35-24)15-18-5-2-1-3-6-18/h1-3,5-6,10-13,16,20,22-23,25-28H,4,7-9,14-15,17H2
InChIKeyLXJMOTONHXDXDL-UHFFFAOYSA-N
MW535.48 g/mol
LogP5.28
Rot. Bonds6

About 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one

4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one (PubChem CID 57320730) has the molecular formula C29H31BrN2O3 and a molecular weight of 535.48 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
PubChem CID57320730
Molecular FormulaC29H31BrN2O3
Molecular Weight535.48 g/mol
Exact Mass534.15
IUPAC Name4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESO=C1C2C(C3CCCN3C2c2ccc(Br)cc2)C(C2CC2)N1C(Cc1ccccc1)C1=COCO1
InChIInChI=1S/C29H31BrN2O3/c30-21-12-10-19(11-13-21)27-26-25(22-7-4-14-31(22)27)28(20-8-9-20)32(29(26)33)23(24-16-34-17-35-24)15-18-5-2-1-3-6-18/h1-3,5-6,10-13,16,20,22-23,25-28H,4,7-9,14-15,17H2
InChIKeyLXJMOTONHXDXDL-UHFFFAOYSA-N
XLogP5.28
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.48
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The IUPAC name of 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one (CID 57320730) is 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The canonical SMILES for 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one is O=C1C2C(C3CCCN3C2c2ccc(Br)cc2)C(C2CC2)N1C(Cc1ccccc1)C1=COCO1.
What is the InChIKey of 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The InChIKey is LXJMOTONHXDXDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O3/c30-21-12-10-19(11-13-21)27-26-25(22-7-4-14-31(22)27)28(20-8-9-20)32(29(26)33)23(24-16-34-17-35-24)15-18-5-2-1-3-6-18/h1-3,5-6,10-13,16,20,22-23,25-28H,4,7-9,14-15,17H2.
What are the key properties of 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one has a molecular weight of 535.48 g/mol, XLogP of 5.28, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-1-cyclopropyl-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one is sourced from PubChem (CID 57320730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).