1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid

C15H18BrNO4 — CID 79372035

IUPAC1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO4/c1-10-13(15(19)20)6-8-17(10)14(18)7-9-21-12-4-2-11(16)3-5-12/h2-5,10,13H,6-9H2,1H3,(H,19,20)
InChIKeyALEISJJQWYVCNU-UHFFFAOYSA-N
MW356.22 g/mol
LogP2.54
Rot. Bonds5

About 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid

1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79372035) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79372035
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Name1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC1C(C(=O)O)CCN1C(=O)CCOc1ccc(Br)cc1
InChIInChI=1S/C15H18BrNO4/c1-10-13(15(19)20)6-8-17(10)14(18)7-9-21-12-4-2-11(16)3-5-12/h2-5,10,13H,6-9H2,1H3,(H,19,20)
InChIKeyALEISJJQWYVCNU-UHFFFAOYSA-N
XLogP2.54
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60751054
3-(4-bromophenoxy)-1-(3-hydroxypyrrolidin-1-yl)propan-1-one
CID 55131148
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658
2-methyl-1-[3-(methylamino)propanoyl]pyrrolidine-3-carboxylic acid
CID 79372570
1-[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 102738084
2-[2-(4-bromophenoxy)ethyl-methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60952814
1-(4-amino-4-phenylbutanoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79371894
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
4-(4-bromophenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 103900409
cis-(1R,2S)-2-[2-(4-bromophenoxy)ethylcarbamoyl]cyclobutane-1-carboxylic acid
CID 167806687

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79372035) is 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid is CC1C(C(=O)O)CCN1C(=O)CCOc1ccc(Br)cc1.
What is the InChIKey of 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ALEISJJQWYVCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-10-13(15(19)20)6-8-17(10)14(18)7-9-21-12-4-2-11(16)3-5-12/h2-5,10,13H,6-9H2,1H3,(H,19,20).
What are the key properties of 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 356.22 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromophenoxy)propanoyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).