(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid

C15H18BrNO4 — CID 168503157

IUPAC(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](Cc1ccccc1)N1CC(CBr)CC1=O
InChIInChI=1S/C15H18BrNO4/c16-8-11-7-13(18)17(9-11)12(14(19)15(20)21)6-10-4-2-1-3-5-10/h1-5,11-12,14,19H,6-9H2,(H,20,21)/t11?,12-,14+/m1/s1
InChIKeyUKTUEMOIJDLVJX-AOUZGSJDSA-N
MW356.22 g/mol
LogP1.29
Rot. Bonds6

About (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid

(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid (PubChem CID 168503157) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid
PubChem CID168503157
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid
SMILESO=C(O)[C@@H](O)[C@@H](Cc1ccccc1)N1CC(CBr)CC1=O
InChIInChI=1S/C15H18BrNO4/c16-8-11-7-13(18)17(9-11)12(14(19)15(20)21)6-10-4-2-1-3-5-10/h1-5,11-12,14,19H,6-9H2,(H,20,21)/t11?,12-,14+/m1/s1
InChIKeyUKTUEMOIJDLVJX-AOUZGSJDSA-N
XLogP1.29
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R)-2-hydroxy-3-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-4-phenylbutanoic acid
CID 168661551
4-(bromomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168503437
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168503334
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
1-benzyl-4-(bromomethyl)pyrrolidin-2-one
CID 46703995
(2S)-2-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-3-phenylmethoxypropanoic acid
CID 168661836
4-(aminomethyl)-1-benzylpyrrolidin-2-one;2,3-dihydroxybutanedioic acid
CID 14129465
4-(bromomethyl)-1-phenylpyrrolidin-2-one
CID 23591967
4-(azidomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168655705
S-[[5-oxo-1-(4-phenylbutan-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168665881

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid?
The IUPAC name of (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid (CID 168503157) is (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid.
What is the SMILES notation for (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid?
The canonical SMILES for (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid is O=C(O)[C@@H](O)[C@@H](Cc1ccccc1)N1CC(CBr)CC1=O.
What is the InChIKey of (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid?
The InChIKey is UKTUEMOIJDLVJX-AOUZGSJDSA-N. The full InChI is InChI=1S/C15H18BrNO4/c16-8-11-7-13(18)17(9-11)12(14(19)15(20)21)6-10-4-2-1-3-5-10/h1-5,11-12,14,19H,6-9H2,(H,20,21)/t11?,12-,14+/m1/s1.
What are the key properties of (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid?
(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid has a molecular weight of 356.22 g/mol, XLogP of 1.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid is sourced from PubChem (CID 168503157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).