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

C29H33BrN2O3 — CID 57206469

IUPAC4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESCC(C)C1C2C(C(=O)N1C(Cc1ccccc1)C1=COCO1)C(c1ccc(Br)cc1)N1CCCC21
InChIInChI=1S/C29H33BrN2O3/c1-18(2)27-25-22-9-6-14-31(22)28(20-10-12-21(30)13-11-20)26(25)29(33)32(27)23(24-16-34-17-35-24)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,16,18,22-23,25-28H,6,9,14-15,17H2,1-2H3
InChIKeyWGPISYGERSQILV-UHFFFAOYSA-N
MW537.50 g/mol
LogP5.52
Rot. Bonds6

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

4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one (PubChem CID 57206469) has the molecular formula C29H33BrN2O3 and a molecular weight of 537.50 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
PubChem CID57206469
Molecular FormulaC29H33BrN2O3
Molecular Weight537.50 g/mol
Exact Mass536.17
IUPAC Name4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESCC(C)C1C2C(C(=O)N1C(Cc1ccccc1)C1=COCO1)C(c1ccc(Br)cc1)N1CCCC21
InChIInChI=1S/C29H33BrN2O3/c1-18(2)27-25-22-9-6-14-31(22)28(20-10-12-21(30)13-11-20)26(25)29(33)32(27)23(24-16-34-17-35-24)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,16,18,22-23,25-28H,6,9,14-15,17H2,1-2H3
InChIKeyWGPISYGERSQILV-UHFFFAOYSA-N
XLogP5.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.50
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-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)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The IUPAC name of 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one (CID 57206469) is 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one.
What is the SMILES notation for 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The canonical SMILES for 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one is CC(C)C1C2C(C(=O)N1C(Cc1ccccc1)C1=COCO1)C(c1ccc(Br)cc1)N1CCCC21.
What is the InChIKey of 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The InChIKey is WGPISYGERSQILV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33BrN2O3/c1-18(2)27-25-22-9-6-14-31(22)28(20-10-12-21(30)13-11-20)26(25)29(33)32(27)23(24-16-34-17-35-24)15-19-7-4-3-5-8-19/h3-5,7-8,10-13,16,18,22-23,25-28H,6,9,14-15,17H2,1-2H3.
What are the key properties of 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one has a molecular weight of 537.50 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-[1-(1,3-dioxol-4-yl)-2-phenylethyl]-1-propan-2-yl-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one is sourced from PubChem (CID 57206469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).