3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid

C14H18BrNO2 — CID 83981669

IUPAC3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid
SMILESCC(CC1CCN(c2cccc(Br)c2)C1)C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-10(14(17)18)7-11-5-6-16(9-11)13-4-2-3-12(15)8-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,17,18)
InChIKeyXNNANVOZKQIXQV-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.39
Rot. Bonds4

About 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid

3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid (PubChem CID 83981669) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid
PubChem CID83981669
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid
SMILESCC(CC1CCN(c2cccc(Br)c2)C1)C(=O)O
InChIInChI=1S/C14H18BrNO2/c1-10(14(17)18)7-11-5-6-16(9-11)13-4-2-3-12(15)8-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,17,18)
InChIKeyXNNANVOZKQIXQV-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid (CID 83981669) is 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid is CC(CC1CCN(c2cccc(Br)c2)C1)C(=O)O.
What is the InChIKey of 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid?
The InChIKey is XNNANVOZKQIXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-10(14(17)18)7-11-5-6-16(9-11)13-4-2-3-12(15)8-13/h2-4,8,10-11H,5-7,9H2,1H3,(H,17,18).
What are the key properties of 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid?
3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid has a molecular weight of 312.21 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-bromophenyl)pyrrolidin-3-yl]-2-methylpropanoic acid is sourced from PubChem (CID 83981669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).