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

C16H19BrN2O4 — CID 119368549

IUPAC(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C1CCN(c2ccccc2Br)C1=O)C(=O)O
InChIInChI=1S/C16H19BrN2O4/c1-9(2)13(16(22)23)18-14(20)10-7-8-19(15(10)21)12-6-4-3-5-11(12)17/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t10?,13-/m1/s1
InChIKeyXGSYDMHFCVLONJ-JLOHTSLTSA-N
MW383.24 g/mol
LogP2.03
Rot. Bonds5

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

(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119368549) has the molecular formula C16H19BrN2O4 and a molecular weight of 383.24 g/mol. Its IUPAC name is (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119368549
Molecular FormulaC16H19BrN2O4
Molecular Weight383.24 g/mol
Exact Mass382.05
IUPAC Name(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
SMILESCC(C)[C@@H](NC(=O)C1CCN(c2ccccc2Br)C1=O)C(=O)O
InChIInChI=1S/C16H19BrN2O4/c1-9(2)13(16(22)23)18-14(20)10-7-8-19(15(10)21)12-6-4-3-5-11(12)17/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t10?,13-/m1/s1
InChIKeyXGSYDMHFCVLONJ-JLOHTSLTSA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.24
LogP ≤ 52.03
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

2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119225559
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-4-methylpentanoic acid
CID 119363528
N-[(2S)-1-aminopropan-2-yl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide;hydrochloride
CID 120506040
(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120844
(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120843
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177355
1-(2-bromophenyl)-N-(2-hydroxy-2-phenylethyl)-2-oxopyrrolidine-3-carboxamide
CID 112834405
1-(2-bromophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 71893622
(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469
1-(2-bromophenyl)-2-oxo-N-(4-propylphenyl)pyrrolidine-3-carboxamide
CID 112834285
N-[1-(aminomethyl)cyclopentyl]-1-(2-bromophenyl)-2-oxopyrrolidine-3-carboxamide
CID 119567791
2-[[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119349115

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid (CID 119368549) is (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid is CC(C)[C@@H](NC(=O)C1CCN(c2ccccc2Br)C1=O)C(=O)O.
What is the InChIKey of (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is XGSYDMHFCVLONJ-JLOHTSLTSA-N. The full InChI is InChI=1S/C16H19BrN2O4/c1-9(2)13(16(22)23)18-14(20)10-7-8-19(15(10)21)12-6-4-3-5-11(12)17/h3-6,9-10,13H,7-8H2,1-2H3,(H,18,20)(H,22,23)/t10?,13-/m1/s1.
What are the key properties of (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 383.24 g/mol, XLogP of 2.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119368549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).