2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide

C13H22BrN3O3 — CID 75167803

IUPAC2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
SMILESCCC(C(N)=O)N1CC(CCN(C)C(=O)CBr)CC1=O
InChIInChI=1S/C13H22BrN3O3/c1-3-10(13(15)20)17-8-9(6-11(17)18)4-5-16(2)12(19)7-14/h9-10H,3-8H2,1-2H3,(H2,15,20)
InChIKeyRBPKKJJOKFXYJD-UHFFFAOYSA-N
MW348.24 g/mol
LogP0.34
Rot. Bonds7

About 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide

2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide (PubChem CID 75167803) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
PubChem CID75167803
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Name2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide
SMILESCCC(C(N)=O)N1CC(CCN(C)C(=O)CBr)CC1=O
InChIInChI=1S/C13H22BrN3O3/c1-3-10(13(15)20)17-8-9(6-11(17)18)4-5-16(2)12(19)7-14/h9-10H,3-8H2,1-2H3,(H2,15,20)
InChIKeyRBPKKJJOKFXYJD-UHFFFAOYSA-N
XLogP0.34
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 50.34
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

2-bromo-N-methyl-N-[2-[5-oxo-1-[(3S)-2-oxopentan-3-yl]pyrrolidin-3-yl]ethyl]acetamide
CID 59400519
(2S)-2-[(4R)-4-(2,2-dideuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 122551749
(2R)-2-[4-[[(2-bromoacetyl)amino]methyl]-2-oxopyrrolidin-1-yl]butanamide
CID 59400524
(2R)-2-[(4R)-4-(2,2-dimethylpropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 135828034
2-(4-hexyl-2-oxopyrrolidin-1-yl)octanamide
CID 22387164
(2S)-2-[(4S)-4-(1,1,2,2,3,3,3-heptadeuteriopropyl)-2-oxopyrrolidin-1-yl]butanamide
CID 166174604
(2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 59650074
(2S)-2-[(4S)-2-oxo-4-propylpyrrolidin-1-yl]butanoic acid
CID 67365791
[1-[(2S)-1-amino-1-oxobutan-2-yl]-5-oxopyrrolidin-3-yl]methyl thiocyanate
CID 141264581
propan-2-yl (2S)-2-[(4R)-2-oxo-4-propylpyrrolidin-1-yl]butanoate
CID 171485829
4-methylsulfinyl-2-(2-oxo-4-propylpyrrolidin-1-yl)butanamide
CID 22387137
(2S)-2-[4-(iodomethyl)-2-oxopyrrolidin-1-yl]butanamide;(2S)-2-(3-methyl-5-oxo-2H-pyrrol-1-yl)butanamide
CID 159210796

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide?
The IUPAC name of 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide (CID 75167803) is 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide.
What is the SMILES notation for 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide?
The canonical SMILES for 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide is CCC(C(N)=O)N1CC(CCN(C)C(=O)CBr)CC1=O.
What is the InChIKey of 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide?
The InChIKey is RBPKKJJOKFXYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-3-10(13(15)20)17-8-9(6-11(17)18)4-5-16(2)12(19)7-14/h9-10H,3-8H2,1-2H3,(H2,15,20).
What are the key properties of 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide?
2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide has a molecular weight of 348.24 g/mol, XLogP of 0.34, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2-bromoacetyl)-methylamino]ethyl]-2-oxopyrrolidin-1-yl]butanamide is sourced from PubChem (CID 75167803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).