1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid

C15H19BrN2O3 — CID 106981601

IUPAC1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2ccc(N)c(Br)c2)C1
InChIInChI=1S/C15H19BrN2O3/c1-9(2)15(14(20)21)5-6-18(8-15)13(19)10-3-4-12(17)11(16)7-10/h3-4,7,9H,5-6,8,17H2,1-2H3,(H,20,21)
InChIKeyBIPNHVNDALOBPI-UHFFFAOYSA-N
MW355.23 g/mol
LogP2.60
Rot. Bonds3

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

1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106981601) has the molecular formula C15H19BrN2O3 and a molecular weight of 355.23 g/mol. Its IUPAC name is 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106981601
Molecular FormulaC15H19BrN2O3
Molecular Weight355.23 g/mol
Exact Mass354.06
IUPAC Name1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2ccc(N)c(Br)c2)C1
InChIInChI=1S/C15H19BrN2O3/c1-9(2)15(14(20)21)5-6-18(8-15)13(19)10-3-4-12(17)11(16)7-10/h3-4,7,9H,5-6,8,17H2,1-2H3,(H,20,21)
InChIKeyBIPNHVNDALOBPI-UHFFFAOYSA-N
XLogP2.60
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 52.60
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-amino-3-fluorobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106981522
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982637
1-(6-bromopyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982519
1-(4-methoxybenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982451
(4-amino-3-bromophenyl)-(4-propan-2-ylpiperidin-1-yl)methanone
CID 103495489
(4-amino-3-bromophenyl)-pyrrolidin-1-ylmethanone
CID 54850336
(3-amino-4-bromophenyl)-(3-hydroxy-3-methylpyrrolidin-1-yl)methanone
CID 103355028
(4-amino-3-bromophenyl)-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 106835796
1-(3-amino-4-bromobenzoyl)-3-methylpiperidine-3-carboxylic acid
CID 107813100
1-(5,6-dichloropyridine-3-carbonyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
CID 106982452
(4-amino-3-bromophenyl)-(3,4-dimethylpyrrolidin-1-yl)methanone
CID 79181385
(4-amino-3-bromophenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 107220786

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106981601) is 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)c2ccc(N)c(Br)c2)C1.
What is the InChIKey of 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is BIPNHVNDALOBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O3/c1-9(2)15(14(20)21)5-6-18(8-15)13(19)10-3-4-12(17)11(16)7-10/h3-4,7,9H,5-6,8,17H2,1-2H3,(H,20,21).
What are the key properties of 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 355.23 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106981601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).