(3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate

C32H32Br3N3O7 — CID 162100444

IUPAC(3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc(Br)cc2)C1=O.O=C1[C@@H](O)CCN1c1ccc(Br)cc1.O=C1[C@H](O)CCN1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3.2C10H10BrNO2/c1-8(15)17-11-6-7-14(12(11)16)10-4-2-9(13)3-5-10;2*11-7-1-3-8(4-2-7)12-6-5-9(13)10(12)14/h2-5,11H,6-7H2,1H3;2*1-4,9,13H,5-6H2/t;2*9-/m.10/s1
InChIKeyZEUQZRGJCYAIKQ-UNEUBWGLSA-N
MW810.33 g/mol
LogP5.21
Rot. Bonds4

About (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate

(3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate (PubChem CID 162100444) has the molecular formula C32H32Br3N3O7 and a molecular weight of 810.33 g/mol. Its IUPAC name is (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name(3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate
PubChem CID162100444
Molecular FormulaC32H32Br3N3O7
Molecular Weight810.33 g/mol
Exact Mass806.98
IUPAC Name(3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate
SMILESCC(=O)OC1CCN(c2ccc(Br)cc2)C1=O.O=C1[C@@H](O)CCN1c1ccc(Br)cc1.O=C1[C@H](O)CCN1c1ccc(Br)cc1
InChIInChI=1S/C12H12BrNO3.2C10H10BrNO2/c1-8(15)17-11-6-7-14(12(11)16)10-4-2-9(13)3-5-10;2*11-7-1-3-8(4-2-7)12-6-5-9(13)10(12)14/h2-5,11H,6-7H2,1H3;2*1-4,9,13H,5-6H2/t;2*9-/m.10/s1
InChIKeyZEUQZRGJCYAIKQ-UNEUBWGLSA-N
XLogP5.21
TPSA127.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500810.33
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate?
The IUPAC name of (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate (CID 162100444) is (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate.
What is the SMILES notation for (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate?
The canonical SMILES for (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate is CC(=O)OC1CCN(c2ccc(Br)cc2)C1=O.O=C1[C@@H](O)CCN1c1ccc(Br)cc1.O=C1[C@H](O)CCN1c1ccc(Br)cc1.
What is the InChIKey of (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate?
The InChIKey is ZEUQZRGJCYAIKQ-UNEUBWGLSA-N. The full InChI is InChI=1S/C12H12BrNO3.2C10H10BrNO2/c1-8(15)17-11-6-7-14(12(11)16)10-4-2-9(13)3-5-10;2*11-7-1-3-8(4-2-7)12-6-5-9(13)10(12)14/h2-5,11H,6-7H2,1H3;2*1-4,9,13H,5-6H2/t;2*9-/m.10/s1.
What are the key properties of (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate?
(3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate has a molecular weight of 810.33 g/mol, XLogP of 5.21, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;(3S)-1-(4-bromophenyl)-3-hydroxypyrrolidin-2-one;[1-(4-bromophenyl)-2-oxopyrrolidin-3-yl] acetate is sourced from PubChem (CID 162100444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).