(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid

C12H13BrN2O3 — CID 113281253

IUPAC(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)N2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H13BrN2O3/c13-9-4-3-7(14)6-8(9)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)/t10-/m1/s1
InChIKeyFQNFSCXUHBTSLV-SNVBAGLBSA-N
MW313.15 g/mol
LogP1.72
Rot. Bonds2

About (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid

(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 113281253) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID113281253
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
SMILESNc1ccc(Br)c(C(=O)N2CCC[C@@H]2C(=O)O)c1
InChIInChI=1S/C12H13BrN2O3/c13-9-4-3-7(14)6-8(9)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)/t10-/m1/s1
InChIKeyFQNFSCXUHBTSLV-SNVBAGLBSA-N
XLogP1.72
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 51.72
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

4-(5-amino-2-bromobenzoyl)thiomorpholine-3-carboxylic acid
CID 82904926
(5-amino-2-bromophenyl)-(2,3-dimethylpiperidin-1-yl)methanone
CID 62122988
1-(2-bromo-5-methylbenzoyl)piperidine-2-carboxylic acid
CID 81110904
(2R)-1-(4-amino-2-fluorobenzoyl)piperidine-2-carboxylic acid
CID 103871055
1-(2-bromo-5-fluorobenzoyl)azepane-2-carboxylic acid
CID 64559146
1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 79723645
1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 107812953
(2S,4R)-1-(5-amino-2-bromobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 115297354
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
2,3,3a,4,5,6,7,7a-octahydroindol-1-yl-(5-amino-2-bromophenyl)methanone
CID 82746670
1-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
1-(2,5-dibromobenzoyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 114375250

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid (CID 113281253) is (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid is Nc1ccc(Br)c(C(=O)N2CCC[C@@H]2C(=O)O)c1.
What is the InChIKey of (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FQNFSCXUHBTSLV-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-9-4-3-7(14)6-8(9)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid?
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 1.72, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 113281253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).