3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

C15H18BrNO3 — CID 155958078

IUPAC3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(c2ccccc2Br)C1
InChIInChI=1S/C15H18BrNO3/c1-15(2,14(19)20)13(18)17-8-7-10(9-17)11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H,19,20)
InChIKeySPFSDAGACNUGTR-UHFFFAOYSA-N
MW340.22 g/mol
LogP2.88
Rot. Bonds3

About 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid

3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (PubChem CID 155958078) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
PubChem CID155958078
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Name3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
SMILESCC(C)(C(=O)O)C(=O)N1CCC(c2ccccc2Br)C1
InChIInChI=1S/C15H18BrNO3/c1-15(2,14(19)20)13(18)17-8-7-10(9-17)11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H,19,20)
InChIKeySPFSDAGACNUGTR-UHFFFAOYSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The IUPAC name of 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid (CID 155958078) is 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid.
What is the SMILES notation for 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The canonical SMILES for 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is CC(C)(C(=O)O)C(=O)N1CCC(c2ccccc2Br)C1.
What is the InChIKey of 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
The InChIKey is SPFSDAGACNUGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-15(2,14(19)20)13(18)17-8-7-10(9-17)11-5-3-4-6-12(11)16/h3-6,10H,7-9H2,1-2H3,(H,19,20).
What are the key properties of 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid?
3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid has a molecular weight of 340.22 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-bromophenyl)pyrrolidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid is sourced from PubChem (CID 155958078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).