2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid

C14H18BrNO2 — CID 117017376

IUPAC2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)C(CC(=O)O)CCN1c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-14(2)10(8-13(17)18)6-7-16(14)12-5-3-4-11(15)9-12/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyJNMYYPIYZGSLMX-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.53
Rot. Bonds3

About 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid

2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid (PubChem CID 117017376) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
PubChem CID117017376
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid
SMILESCC1(C)C(CC(=O)O)CCN1c1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-14(2)10(8-13(17)18)6-7-16(14)12-5-3-4-11(15)9-12/h3-5,9-10H,6-8H2,1-2H3,(H,17,18)
InChIKeyJNMYYPIYZGSLMX-UHFFFAOYSA-N
XLogP3.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid (CID 117017376) is 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid is CC1(C)C(CC(=O)O)CCN1c1cccc(Br)c1.
What is the InChIKey of 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
The InChIKey is JNMYYPIYZGSLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(2)10(8-13(17)18)6-7-16(14)12-5-3-4-11(15)9-12/h3-5,9-10H,6-8H2,1-2H3,(H,17,18).
What are the key properties of 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid?
2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid has a molecular weight of 312.21 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-bromophenyl)-2,2-dimethylpyrrolidin-3-yl]acetic acid is sourced from PubChem (CID 117017376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).