1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

C17H19BrN2O4 — CID 119257102

IUPAC1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCN(c3ccccc3Br)C2=O)C1
InChIInChI=1S/C17H19BrN2O4/c1-17(16(23)24)7-9-19(10-17)14(21)11-6-8-20(15(11)22)13-5-3-2-4-12(13)18/h2-5,11H,6-10H2,1H3,(H,23,24)
InChIKeyZVTVJBWYGROFKD-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.13
Rot. Bonds3

About 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid

1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 119257102) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID119257102
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)C2CCN(c3ccccc3Br)C2=O)C1
InChIInChI=1S/C17H19BrN2O4/c1-17(16(23)24)7-9-19(10-17)14(21)11-6-8-20(15(11)22)13-5-3-2-4-12(13)18/h2-5,11H,6-10H2,1H3,(H,23,24)
InChIKeyZVTVJBWYGROFKD-UHFFFAOYSA-N
XLogP2.13
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.13
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

(3S)-1-(2-bromophenyl)-3-(pyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 94010469
3-methyl-1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119257620
1-[1-(3,4-difluorophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 154864451
1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78887013
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride
CID 119412734
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355870
(3S)-1-[2-(2-bromophenyl)acetyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124698081
(2R)-2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120843
(2R)-2-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]-3-methylbutanoic acid
CID 119368549
(2S)-2-[[(3S)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 125120844
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177355
(3R)-1-[(2S)-2-(2-bromophenoxy)propanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124696026

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid (CID 119257102) is 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)C2CCN(c3ccccc3Br)C2=O)C1.
What is the InChIKey of 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZVTVJBWYGROFKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-17(16(23)24)7-9-19(10-17)14(21)11-6-8-20(15(11)22)13-5-3-2-4-12(13)18/h2-5,11H,6-10H2,1H3,(H,23,24).
What are the key properties of 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 395.25 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).