(5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one

C13H14BrNO2 — CID 11289447

IUPAC(5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one
SMILESCC(Br)C(=O)N1C(=O)CC[C@H]1c1ccccc1
InChIInChI=1S/C13H14BrNO2/c1-9(14)13(17)15-11(7-8-12(15)16)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m0/s1
InChIKeyJALXTKWMHVDWQN-UMJHXOGRSA-N
MW296.16 g/mol
LogP2.66
Rot. Bonds2

About (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one

(5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one (PubChem CID 11289447) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one
PubChem CID11289447
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name(5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one
SMILESCC(Br)C(=O)N1C(=O)CC[C@H]1c1ccccc1
InChIInChI=1S/C13H14BrNO2/c1-9(14)13(17)15-11(7-8-12(15)16)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m0/s1
InChIKeyJALXTKWMHVDWQN-UMJHXOGRSA-N
XLogP2.66
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5S)-2-oxo-5-phenyl-N-[(1S)-1-phenylethyl]pyrrolidine-1-carboxamide
CID 13293397
(4S,5R)-1-(2-bromopropanoyl)-3,4-dimethyl-5-phenylimidazolidin-2-one
CID 11110159
methyl (2S)-1-(2-bromopropanoyl)-5-oxopyrrolidine-2-carboxylate
CID 101265890
2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
1-[2-(4-chlorophenoxy)acetyl]-5-phenylpyrrolidin-2-one
CID 2842960
(5R)-1-[2-(4-chlorophenoxy)acetyl]-5-phenylpyrrolidin-2-one
CID 779420
(4S)-3-[(2S,3R)-2-bromo-3-phenylbutanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10023128
1-(2-bromopropanoyl)-2,3-dihydroindole-2-carboxylic acid
CID 18457697
1-(aminomethyl)-5-phenylpyrrolidin-2-one
CID 23348574
4-phenyl-3-(2-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 59942448
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
1-(3-bromobutyl)-4-phenylazetidin-2-one
CID 13048232

Frequently Asked Questions

What is the IUPAC name of (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one?
The IUPAC name of (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one (CID 11289447) is (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one.
What is the SMILES notation for (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one?
The canonical SMILES for (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one is CC(Br)C(=O)N1C(=O)CC[C@H]1c1ccccc1.
What is the InChIKey of (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one?
The InChIKey is JALXTKWMHVDWQN-UMJHXOGRSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-9(14)13(17)15-11(7-8-12(15)16)10-5-3-2-4-6-10/h2-6,9,11H,7-8H2,1H3/t9?,11-/m0/s1.
What are the key properties of (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one?
(5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one has a molecular weight of 296.16 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-(2-bromopropanoyl)-5-phenylpyrrolidin-2-one is sourced from PubChem (CID 11289447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).