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

C15H18BrNO3 — CID 106982637

IUPAC1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3/c1-10(2)15(14(19)20)7-8-17(9-15)13(18)11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,20)
InChIKeyRZRGFQIZWIKSJX-UHFFFAOYSA-N
MW340.22 g/mol
LogP3.02
Rot. Bonds3

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

1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 106982637) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID106982637
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)C1(C(=O)O)CCN(C(=O)c2ccc(Br)cc2)C1
InChIInChI=1S/C15H18BrNO3/c1-10(2)15(14(19)20)7-8-17(9-15)13(18)11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,20)
InChIKeyRZRGFQIZWIKSJX-UHFFFAOYSA-N
XLogP3.02
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid (CID 106982637) is 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)C1(C(=O)O)CCN(C(=O)c2ccc(Br)cc2)C1.
What is the InChIKey of 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is RZRGFQIZWIKSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-10(2)15(14(19)20)7-8-17(9-15)13(18)11-3-5-12(16)6-4-11/h3-6,10H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid?
1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 340.22 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromobenzoyl)-3-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 106982637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).