methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate

C15H18BrNO3 — CID 168503334

IUPACmethyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N1CC(CBr)CC1=O
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)13(7-11-5-3-2-4-6-11)17-10-12(9-16)8-14(17)18/h2-6,12-13H,7-10H2,1H3/t12?,13-/m1/s1
InChIKeyXLZHPCZXIMIIQI-ZGTCLIOFSA-N
MW340.22 g/mol
LogP2.01
Rot. Bonds5

About methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate

methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate (PubChem CID 168503334) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
PubChem CID168503334
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@@H](Cc1ccccc1)N1CC(CBr)CC1=O
InChIInChI=1S/C15H18BrNO3/c1-20-15(19)13(7-11-5-3-2-4-6-11)17-10-12(9-16)8-14(17)18/h2-6,12-13H,7-10H2,1H3/t12?,13-/m1/s1
InChIKeyXLZHPCZXIMIIQI-ZGTCLIOFSA-N
XLogP2.01
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[4-(fluorosulfonylmethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate
CID 168674837
2-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoic acid
CID 168658961
4-(bromomethyl)-1-(1-hydroxy-3-phenylpropan-2-yl)pyrrolidin-2-one
CID 168503437
2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-(4-iodophenyl)propanoic acid
CID 168503431
(2S,3R)-3-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-2-hydroxy-4-phenylbutanoic acid
CID 168503157
1-[(2S)-3-(4-hydroxyphenyl)-1-methoxy-1-oxopropan-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690228
methyl (2S)-3-(4-hydroxyphenyl)-2-(2-oxo-4-sulfanylpyrrolidin-1-yl)propanoate
CID 168707735
methyl (2S)-2-[4-[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]piperazin-1-yl]-3-phenylpropanoate
CID 11090885
(4S)-4-(bromomethyl)-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 24813930
methyl 2-(6-bromo-3-oxo-1H-isoindol-2-yl)-3-phenylpropanoate
CID 123192401
methyl (2R)-2-(2,5-dihydropyrrol-1-yl)-3-phenylpropanoate
CID 135574815
methyl 3-phenyl-2-pyrrolidin-1-ylpropanoate
CID 20833938

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate (CID 168503334) is methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate is COC(=O)[C@@H](Cc1ccccc1)N1CC(CBr)CC1=O.
What is the InChIKey of methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate?
The InChIKey is XLZHPCZXIMIIQI-ZGTCLIOFSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-20-15(19)13(7-11-5-3-2-4-6-11)17-10-12(9-16)8-14(17)18/h2-6,12-13H,7-10H2,1H3/t12?,13-/m1/s1.
What are the key properties of methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate?
methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate has a molecular weight of 340.22 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[4-(bromomethyl)-2-oxopyrrolidin-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 168503334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).