1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

C14H17BrFNO2 — CID 63148284

IUPAC1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H17BrFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-3-4-12(16)11(15)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyMWYWSLJYBROCDU-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.27
Rot. Bonds4

About 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid

1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 63148284) has the molecular formula C14H17BrFNO2 and a molecular weight of 330.20 g/mol. Its IUPAC name is 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID63148284
Molecular FormulaC14H17BrFNO2
Molecular Weight330.20 g/mol
Exact Mass329.04
IUPAC Name1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(Cc2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H17BrFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-3-4-12(16)11(15)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19)
InChIKeyMWYWSLJYBROCDU-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid (CID 63148284) is 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(Cc2ccc(F)c(Br)c2)C1.
What is the InChIKey of 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is MWYWSLJYBROCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrFNO2/c1-2-14(13(18)19)5-6-17(9-14)8-10-3-4-12(16)11(15)7-10/h3-4,7H,2,5-6,8-9H2,1H3,(H,18,19).
What are the key properties of 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid?
1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 330.20 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromo-4-fluorophenyl)methyl]-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63148284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).