2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid

C14H15BrN2O4 — CID 119346670

IUPAC2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C14H15BrN2O4/c1-16(8-12(18)19)13(20)11-5-6-17(14(11)21)10-4-2-3-9(15)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyMTULLGXSXZSWIE-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.35
Rot. Bonds4

About 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid

2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid (PubChem CID 119346670) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
PubChem CID119346670
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
SMILESCN(CC(=O)O)C(=O)C1CCN(c2cccc(Br)c2)C1=O
InChIInChI=1S/C14H15BrN2O4/c1-16(8-12(18)19)13(20)11-5-6-17(14(11)21)10-4-2-3-9(15)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,18,19)
InChIKeyMTULLGXSXZSWIE-UHFFFAOYSA-N
XLogP1.35
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[1-(3,5-dimethylphenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119346411
2-[methyl-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]amino]acetic acid
CID 119172571
methyl 2-[methyl-(2-oxo-1-phenylpyrrolidine-3-carbonyl)amino]acetate
CID 45202877
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115
1-(3-bromophenyl)-N-[2-(methylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 119501260
3-[[1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]-2-methylpropanoic acid
CID 122111716
1-(3-bromophenyl)-N-cyclopropyl-N-[(3-fluorophenyl)methyl]-2-oxopyrrolidine-3-carboxamide
CID 55870489
3-[[(3S)-1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125154283
3-[[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 119362406
1-(3-bromophenyl)-N-[2-(diethylamino)ethyl]-2-oxopyrrolidine-3-carboxamide
CID 55883884
2-[[1-(2,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid
CID 119171907

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid (CID 119346670) is 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid is CN(CC(=O)O)C(=O)C1CCN(c2cccc(Br)c2)C1=O.
What is the InChIKey of 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid?
The InChIKey is MTULLGXSXZSWIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c1-16(8-12(18)19)13(20)11-5-6-17(14(11)21)10-4-2-3-9(15)7-10/h2-4,7,11H,5-6,8H2,1H3,(H,18,19).
What are the key properties of 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid?
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid has a molecular weight of 355.19 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]acetic acid is sourced from PubChem (CID 119346670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).