4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one

C13H16ClNO2 — CID 168506792

IUPAC4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1C[C@@H](O)c1ccccc1
InChIInChI=1S/C13H16ClNO2/c14-7-10-6-13(17)15(8-10)9-12(16)11-4-2-1-3-5-11/h1-5,10,12,16H,6-9H2/t10?,12-/m1/s1
InChIKeyGOKUZRPHAKNYDX-TVKKRMFBSA-N
MW253.73 g/mol
LogP1.81
Rot. Bonds4

About 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one

4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one (PubChem CID 168506792) has the molecular formula C13H16ClNO2 and a molecular weight of 253.73 g/mol. Its IUPAC name is 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one
PubChem CID168506792
Molecular FormulaC13H16ClNO2
Molecular Weight253.73 g/mol
Exact Mass253.09
IUPAC Name4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one
SMILESO=C1CC(CCl)CN1C[C@@H](O)c1ccccc1
InChIInChI=1S/C13H16ClNO2/c14-7-10-6-13(17)15(8-10)9-12(16)11-4-2-1-3-5-11/h1-5,10,12,16H,6-9H2/t10?,12-/m1/s1
InChIKeyGOKUZRPHAKNYDX-TVKKRMFBSA-N
XLogP1.81
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-amino-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one
CID 168698967
1-(2-hydroxy-2-phenylethyl)-5-oxopyrrolidine-3-sulfonamide
CID 168716694
4-(aminomethyl)-1-(3-hydroxy-3-phenylpropyl)pyrrolidin-2-one
CID 168658985
4-(chloromethyl)-1-(2,2-difluoroethyl)pyrrolidin-2-one
CID 168508177
4-amino-1-(3-hydroxy-3-phenylpropyl)pyrrolidin-2-one
CID 168698960
4-(azidomethyl)-1-(3-hydroxy-3-phenylpropyl)pyrrolidin-2-one
CID 168655733
S-[[1-(2,2-diphenylethyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667531
4-(chloromethyl)-1-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]pyrrolidin-2-one
CID 168506648
4-(azidomethyl)-1-(2,2-diphenylethyl)pyrrolidin-2-one
CID 168657119
4-(chloromethyl)-1-[(1-phenylcyclopentyl)methyl]pyrrolidin-2-one
CID 168508191
1-[2-(3,4-dimethylphenyl)-2-hydroxyethyl]-4-propylpyrrolidin-2-one
CID 104512576
1-(2-hydroxy-2-naphthalen-2-ylethyl)-4-methylpyrrolidin-2-one
CID 63100802

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one?
The IUPAC name of 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one (CID 168506792) is 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one?
The canonical SMILES for 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one is O=C1CC(CCl)CN1C[C@@H](O)c1ccccc1.
What is the InChIKey of 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one?
The InChIKey is GOKUZRPHAKNYDX-TVKKRMFBSA-N. The full InChI is InChI=1S/C13H16ClNO2/c14-7-10-6-13(17)15(8-10)9-12(16)11-4-2-1-3-5-11/h1-5,10,12,16H,6-9H2/t10?,12-/m1/s1.
What are the key properties of 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one?
4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one has a molecular weight of 253.73 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-1-[(2S)-2-hydroxy-2-phenylethyl]pyrrolidin-2-one is sourced from PubChem (CID 168506792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).