(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one

C11H12BrNO3 — CID 10891443

IUPAC(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)C[C@H](Br)[C@H]2O)cc1
InChIInChI=1S/C11H12BrNO3/c1-16-8-4-2-7(3-5-8)13-10(14)6-9(12)11(13)15/h2-5,9,11,15H,6H2,1H3/t9-,11+/m0/s1
InChIKeyZYIFMKQIDKIGFL-GXSJLCMTSA-N
MW286.13 g/mol
LogP1.51
Rot. Bonds2

About (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one

(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 10891443) has the molecular formula C11H12BrNO3 and a molecular weight of 286.13 g/mol. Its IUPAC name is (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one
PubChem CID10891443
Molecular FormulaC11H12BrNO3
Molecular Weight286.13 g/mol
Exact Mass285.00
IUPAC Name(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1ccc(N2C(=O)C[C@H](Br)[C@H]2O)cc1
InChIInChI=1S/C11H12BrNO3/c1-16-8-4-2-7(3-5-8)13-10(14)6-9(12)11(13)15/h2-5,9,11,15H,6H2,1H3/t9-,11+/m0/s1
InChIKeyZYIFMKQIDKIGFL-GXSJLCMTSA-N
XLogP1.51
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.13
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4R)-4-[(1R)-1-hydroxyethyl]-1-(4-methoxyphenyl)azetidin-2-one
CID 71082337
(4S)-1-(4-methoxyphenyl)-4-phenylazetidin-2-one
CID 10354907
4-(1,2-dihydroxyethyl)-1-(4-methoxyphenyl)azetidin-2-one
CID 72770677
1,2-bis(4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 3244527
4-cyclohexyl-1-(4-methoxyphenyl)azetidin-2-one
CID 10999789
1,4-bis(4-methoxyphenyl)piperazine-2,5-dione
CID 585094
(3S,4R)-3-hydroxy-1,4-bis(4-methoxyphenyl)azetidin-2-one
CID 11392395
(3S,4S)-4-cyclohexyl-3-hydroxy-1-(4-methoxyphenyl)azetidin-2-one
CID 11054921
(1R,5R)-8-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-one
CID 98116144
tert-butyl N-[1,3-bis(4-methoxyphenyl)-5-oxopyrrolidin-2-yl]carbamate
CID 175099449
(3R,4S)-3-methoxy-4-[(2S,3R)-3-methoxy-1-(4-methoxyphenyl)-4-oxoazetidin-2-yl]-1-(4-methoxyphenyl)azetidin-2-one
CID 102496056
(4R,5R)-1,3,4,5-tetrakis(4-methoxyphenyl)imidazolidin-2-one
CID 11124062

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one (CID 10891443) is (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one is COc1ccc(N2C(=O)C[C@H](Br)[C@H]2O)cc1.
What is the InChIKey of (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is ZYIFMKQIDKIGFL-GXSJLCMTSA-N. The full InChI is InChI=1S/C11H12BrNO3/c1-16-8-4-2-7(3-5-8)13-10(14)6-9(12)11(13)15/h2-5,9,11,15H,6H2,1H3/t9-,11+/m0/s1.
What are the key properties of (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one?
(4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 286.13 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-bromo-5-hydroxy-1-(4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 10891443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).