1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

C12H13BrN2O3 — CID 168691005

IUPAC1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N)c(N2CC(C(=O)O)CC2=O)cc1Br
InChIInChI=1S/C12H13BrN2O3/c1-6-2-9(14)10(4-8(6)13)15-5-7(12(17)18)3-11(15)16/h2,4,7H,3,5,14H2,1H3,(H,17,18)
InChIKeySPDITQJQWXGOEO-UHFFFAOYSA-N
MW313.15 g/mol
LogP1.78
Rot. Bonds2

About 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid

1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 168691005) has the molecular formula C12H13BrN2O3 and a molecular weight of 313.15 g/mol. Its IUPAC name is 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
PubChem CID168691005
Molecular FormulaC12H13BrN2O3
Molecular Weight313.15 g/mol
Exact Mass312.01
IUPAC Name1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
SMILESCc1cc(N)c(N2CC(C(=O)O)CC2=O)cc1Br
InChIInChI=1S/C12H13BrN2O3/c1-6-2-9(14)10(4-8(6)13)15-5-7(12(17)18)3-11(15)16/h2,4,7H,3,5,14H2,1H3,(H,17,18)
InChIKeySPDITQJQWXGOEO-UHFFFAOYSA-N
XLogP1.78
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 ≤ 51.78
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-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxamide
CID 168696736
1-(2-amino-4-bromophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691824
1-(3-aminonaphthalen-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168692175
(3S)-1-(4-bromo-3,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94068718
(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 673097
1-(2-amino-4-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691853
1-(2-amino-5-iodophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691866
(3S)-1-(3-amino-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076155
1-(2-amino-4-fluorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691859
1-(2-amino-4-bromo-5-methylphenyl)-4-ethenylpyrrolidin-2-one
CID 168684699
1-(2-bromo-5-chlorophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 81262940
(3S)-1-(4-carboxy-2-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 94076055

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid (CID 168691005) is 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is Cc1cc(N)c(N2CC(C(=O)O)CC2=O)cc1Br.
What is the InChIKey of 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is SPDITQJQWXGOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3/c1-6-2-9(14)10(4-8(6)13)15-5-7(12(17)18)3-11(15)16/h2,4,7H,3,5,14H2,1H3,(H,17,18).
What are the key properties of 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid?
1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 313.15 g/mol, XLogP of 1.78, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-5-bromo-4-methylphenyl)-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 168691005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).