3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid

C15H17BrN2O4 — CID 119192463

IUPAC3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
SMILESCN1CC(C(=O)NC(CC(=O)O)c2cccc(Br)c2)CC1=O
InChIInChI=1S/C15H17BrN2O4/c1-18-8-10(6-13(18)19)15(22)17-12(7-14(20)21)9-3-2-4-11(16)5-9/h2-5,10,12H,6-8H2,1H3,(H,17,22)(H,20,21)
InChIKeyLHXYFFJNJGLUMF-UHFFFAOYSA-N
MW369.22 g/mol
LogP1.56
Rot. Bonds5

About 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid

3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid (PubChem CID 119192463) has the molecular formula C15H17BrN2O4 and a molecular weight of 369.22 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
PubChem CID119192463
Molecular FormulaC15H17BrN2O4
Molecular Weight369.22 g/mol
Exact Mass368.04
IUPAC Name3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid
SMILESCN1CC(C(=O)NC(CC(=O)O)c2cccc(Br)c2)CC1=O
InChIInChI=1S/C15H17BrN2O4/c1-18-8-10(6-13(18)19)15(22)17-12(7-14(20)21)9-3-2-4-11(16)5-9/h2-5,10,12H,6-8H2,1H3,(H,17,22)(H,20,21)
InChIKeyLHXYFFJNJGLUMF-UHFFFAOYSA-N
XLogP1.56
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.22
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-bromophenyl)-3-(thiane-4-carbonylamino)propanoic acid
CID 120517096
(3R)-3-(3-bromophenyl)-3-[[(2S)-oxolane-2-carbonyl]amino]propanoic acid
CID 124704259
1-[1-(3-bromophenyl)-2-carboxyethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690288
3-[(1-cyclopentyl-5-oxopyrrolidine-3-carbonyl)amino]-3-phenylpropanoic acid
CID 119136689
(3R)-1-methyl-5-oxo-N-[(1R)-2-[(3R)-oxolan-3-yl]-1-phenylethyl]pyrrolidine-3-carboxamide
CID 97241109
4-[(1-methyl-2-oxopiperidine-4-carbonyl)amino]-4-phenylbutanoic acid
CID 119201075
methyl 3-[[1-(3-bromophenyl)-5-oxopyrrolidine-3-carbonyl]amino]-3-(4-fluorophenyl)propanoate
CID 55995448
(3R)-1-methyl-5-oxo-N-[(R)-phenyl(thiophen-2-yl)methyl]pyrrolidine-3-carboxamide
CID 94092118
(3R)-3-(4-tert-butylphenyl)-3-[[(4S)-1-methyl-2-oxopiperidine-4-carbonyl]amino]propanoic acid
CID 99645041
(3S)-3-(4-fluorophenyl)-3-[[(3R)-5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl]amino]propanoic acid
CID 124681537
N-[1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-1-methyl-5-oxopyrrolidine-3-carboxamide
CID 75462412
3-(3-bromophenyl)-3-[(2-phenylacetyl)amino]propanoic acid
CID 53416015

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid?
The IUPAC name of 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid (CID 119192463) is 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid.
What is the SMILES notation for 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid?
The canonical SMILES for 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid is CN1CC(C(=O)NC(CC(=O)O)c2cccc(Br)c2)CC1=O.
What is the InChIKey of 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid?
The InChIKey is LHXYFFJNJGLUMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O4/c1-18-8-10(6-13(18)19)15(22)17-12(7-14(20)21)9-3-2-4-11(16)5-9/h2-5,10,12H,6-8H2,1H3,(H,17,22)(H,20,21).
What are the key properties of 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid?
3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid has a molecular weight of 369.22 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-[(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]propanoic acid is sourced from PubChem (CID 119192463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).