1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid

C12H13BrN2O3 — CID 107812953

IUPAC1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
SMILESNc1cc(C(=O)N2CCCC2C(=O)O)ccc1Br
InChIInChI=1S/C12H13BrN2O3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)
InChIKeyJXGRNTHBORBZGB-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.72
Rot. Bonds2

About 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid

1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 107812953) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID107812953
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
SMILESNc1cc(C(=O)N2CCCC2C(=O)O)ccc1Br
InChIInChI=1S/C12H13BrN2O3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)
InChIKeyJXGRNTHBORBZGB-UHFFFAOYSA-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

1-(3-amino-4-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 61159154
(2R)-1-(4-amino-3-fluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 78925672
(2R)-1-(4-bromo-3-hydroxybenzoyl)piperidine-2-carboxylic acid
CID 114103310
1-(4-bromo-3-chlorobenzoyl)azepane-2-carboxylic acid
CID 81290541
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253
(2S)-1-[3-[(2S)-2-carboxypyrrolidine-1-carbonyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 11142918
(2S)-1-(3-bromo-4-methylbenzoyl)piperidine-2-carboxylic acid
CID 81472429
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2S)-1-(3,4-dichlorobenzoyl)pyrrolidine-2-carboxylic acid
CID 822734
(2S)-1-(naphthalene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 10508341
1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 79723645
1-(3-amino-4-bromobenzoyl)-2-methylpiperidine-4-carboxylic acid
CID 107813364

Frequently Asked Questions

What is the IUPAC name of 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid (CID 107812953) is 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid is Nc1cc(C(=O)N2CCCC2C(=O)O)ccc1Br.
What is the InChIKey of 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JXGRNTHBORBZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-8-4-3-7(6-9(8)14)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18).
What are the key properties of 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid?
1-(3-amino-4-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 1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107812953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).