1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid

C13H15BrN2O3 — CID 115297368

IUPAC1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-13(12(18)19)5-2-6-16(13)11(17)9-7-8(15)3-4-10(9)14/h3-4,7H,2,5-6,15H2,1H3,(H,18,19)
InChIKeyYAFAUJMDQFUJAM-UHFFFAOYSA-N
MW327.18 g/mol
LogP2.11
Rot. Bonds2

About 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid

1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 115297368) has the molecular formula C13H15BrN2O3 and a molecular weight of 327.18 g/mol. Its IUPAC name is 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
PubChem CID115297368
Molecular FormulaC13H15BrN2O3
Molecular Weight327.18 g/mol
Exact Mass326.03
IUPAC Name1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCN1C(=O)c1cc(N)ccc1Br
InChIInChI=1S/C13H15BrN2O3/c1-13(12(18)19)5-2-6-16(13)11(17)9-7-8(15)3-4-10(9)14/h3-4,7H,2,5-6,15H2,1H3,(H,18,19)
InChIKeyYAFAUJMDQFUJAM-UHFFFAOYSA-N
XLogP2.11
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.18
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylbenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 113396644
1-(4-bromo-2-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 115368656
2-methyl-1-(2,3,4-trifluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 79749422
(5-amino-2-methylphenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63216056
(5-amino-2-bromophenyl)-(3-hydroxy-3-methylazetidin-1-yl)methanone
CID 107210502
1-(2-bromo-6-fluorobenzoyl)-2-methylpyrrolidine-2-carboxylic acid
CID 114558542
(2,4-diaminophenyl)-(2,2-dimethylpyrrolidin-1-yl)methanone
CID 63215793
1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 107794821
(2S)-1-(5-hydroxy-2-methylpyridine-4-carbonyl)-2-methylpyrrolidine-2-carboxylic acid
CID 121496676
1-(2-bromo-5-methylbenzoyl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977105
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253
1-(5-bromofuran-2-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595385

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid (CID 115297368) is 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid is CC1(C(=O)O)CCCN1C(=O)c1cc(N)ccc1Br.
What is the InChIKey of 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is YAFAUJMDQFUJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2O3/c1-13(12(18)19)5-2-6-16(13)11(17)9-7-8(15)3-4-10(9)14/h3-4,7H,2,5-6,15H2,1H3,(H,18,19).
What are the key properties of 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid?
1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 327.18 g/mol, XLogP of 2.11, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-2-bromobenzoyl)-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 115297368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).