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

C16H17BrN2O4 — CID 119355870

IUPAC1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C16H17BrN2O4/c17-11-4-1-2-5-12(11)19-9-7-10(15(19)21)14(20)18-8-3-6-13(18)16(22)23/h1-2,4-5,10,13H,3,6-9H2,(H,22,23)
InChIKeyUQMBESWRBRFWMN-UHFFFAOYSA-N
MW381.23 g/mol
LogP1.88
Rot. Bonds3

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

1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 119355870) has the molecular formula C16H17BrN2O4 and a molecular weight of 381.23 g/mol. Its IUPAC name is 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID119355870
Molecular FormulaC16H17BrN2O4
Molecular Weight381.23 g/mol
Exact Mass380.04
IUPAC Name1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)C1CCN(c2ccccc2Br)C1=O
InChIInChI=1S/C16H17BrN2O4/c17-11-4-1-2-5-12(11)19-9-7-10(15(19)21)14(20)18-8-3-6-13(18)16(22)23/h1-2,4-5,10,13H,3,6-9H2,(H,22,23)
InChIKeyUQMBESWRBRFWMN-UHFFFAOYSA-N
XLogP1.88
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.23
LogP ≤ 51.88
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
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
(2S)-1-[1-(2-bromophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119366202
(2S)-1-[(3R)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701725
(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701726
1-(2-bromophenyl)-3-(4-methyl-1,4-diazepane-1-carbonyl)pyrrolidin-2-one
CID 78887013
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
(3S)-1-(2-bromophenyl)-3-propanoylpiperidin-2-one
CID 125449248
3-[(3R)-3-aminopyrrolidine-1-carbonyl]-1-(2-bromophenyl)pyrrolidin-2-one;hydrochloride
CID 119412734
2-[[(3R)-1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]-cyclopropylamino]acetic acid
CID 124703151
3-[[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]amino]propanoic acid
CID 119177355
1-(2,3-dihydro-1H-indole-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 80565592

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 119355870) is 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)C1CCN(c2ccccc2Br)C1=O.
What is the InChIKey of 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is UQMBESWRBRFWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O4/c17-11-4-1-2-5-12(11)19-9-7-10(15(19)21)14(20)18-8-3-6-13(18)16(22)23/h1-2,4-5,10,13H,3,6-9H2,(H,22,23).
What are the key properties of 1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 381.23 g/mol, XLogP of 1.88, 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]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 119355870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).