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

C12H13BrN2O3 — CID 79723645

IUPAC1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
SMILESNc1cc(Br)ccc1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H13BrN2O3/c13-7-3-4-8(9(14)6-7)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)
InChIKeyPKYRYUJJDVZDTB-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.72
Rot. Bonds2

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

1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 79723645) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID79723645
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
SMILESNc1cc(Br)ccc1C(=O)N1CCCC1C(=O)O
InChIInChI=1S/C12H13BrN2O3/c13-7-3-4-8(9(14)6-7)11(16)15-5-1-2-10(15)12(17)18/h3-4,6,10H,1-2,5,14H2,(H,17,18)
InChIKeyPKYRYUJJDVZDTB-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-(4-bromo-2-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 43629559
(2R)-1-(2-aminobenzoyl)pyrrolidine-2-carboxylic acid
CID 78923013
1-(2-amino-4-bromobenzoyl)-N-methylpiperidine-2-carboxamide
CID 79719629
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
(2R)-1-(5-amino-2-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 113281253
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
1-(3-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid
CID 107812953
1-(2-amino-4-bromobenzoyl)piperidine-4-carboxylic acid
CID 79722642
(2R)-1-(5-bromo-2-chlorobenzoyl)pyrrolidine-2-carboxamide
CID 93418929
1-(3-bromonaphthalene-1-carbonyl)pyrrolidine-2-carboxylic acid
CID 119355915
(2S)-1-[(4-bromo-2-cyanophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 82703835

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid (CID 79723645) is 1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid is Nc1cc(Br)ccc1C(=O)N1CCCC1C(=O)O.
What is the InChIKey of 1-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is PKYRYUJJDVZDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c13-7-3-4-8(9(14)6-7)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-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid?
1-(2-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-(2-amino-4-bromobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 79723645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).