3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid

C14H15BrN2O4 — CID 119177355

IUPAC3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C14H15BrN2O4/c15-10-3-1-2-4-11(10)17-8-6-9(14(17)21)13(20)16-7-5-12(18)19/h1-4,9H,5-8H2,(H,16,20)(H,18,19)
InChIKeyQZVPZBPOFFYESP-UHFFFAOYSA-N
MW355.19 g/mol
LogP1.39
Rot. Bonds5

About 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid

3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 119177355) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID119177355
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
SMILESO=C(O)CCNC(=O)C1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C14H15BrN2O4/c15-10-3-1-2-4-11(10)17-8-6-9(14(17)21)13(20)16-7-5-12(18)19/h1-4,9H,5-8H2,(H,16,20)(H,18,19)
InChIKeyQZVPZBPOFFYESP-UHFFFAOYSA-N
XLogP1.39
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromophenyl)-N-(2-hydroxy-2-phenylethyl)-2-oxopyrrolidine-3-carboxamide
CID 112834405
2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
1-(2-bromophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 71893622
3-[[(3R)-1-(3-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 125151475
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119368549
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
1-(2-bromophenyl)-2-oxo-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 112834285
(3S)-1-(2-bromophenyl)-2-oxo-N-[(5-phenyl-1,3-oxazol-2-yl)methyl]pyrrolidine-3-carboxamide
CID 97016489
2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-cyclopropylamino]acetic acid
CID 124703151
N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120506040
N-[1-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119567791
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid (CID 119177355) is 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid is O=C(O)CCNC(=O)C1CCN(c2ccccc2Br)C1=O.
What is the InChIKey of 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is QZVPZBPOFFYESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c15-10-3-1-2-4-11(10)17-8-6-9(14(17)21)13(20)16-7-5-12(18)19/h1-4,9H,5-8H2,(H,16,20)(H,18,19).
What are the key properties of 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid?
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 355.19 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 119177355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).