1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

C14H18FNO2 — CID 79383647

IUPAC1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(F)cc1)N1CCC(C(=O)O)C1C
InChIInChI=1S/C14H18FNO2/c1-9(11-3-5-12(15)6-4-11)16-8-7-13(10(16)2)14(17)18/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,18)
InChIKeyWJAZMATZAQUIJY-UHFFFAOYSA-N
MW251.30 g/mol
LogP2.68
Rot. Bonds3

About 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid

1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (PubChem CID 79383647) has the molecular formula C14H18FNO2 and a molecular weight of 251.30 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
PubChem CID79383647
Molecular FormulaC14H18FNO2
Molecular Weight251.30 g/mol
Exact Mass251.13
IUPAC Name1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid
SMILESCC(c1ccc(F)cc1)N1CCC(C(=O)O)C1C
InChIInChI=1S/C14H18FNO2/c1-9(11-3-5-12(15)6-4-11)16-8-7-13(10(16)2)14(17)18/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,18)
InChIKeyWJAZMATZAQUIJY-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.30
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid (CID 79383647) is 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is CC(c1ccc(F)cc1)N1CCC(C(=O)O)C1C.
What is the InChIKey of 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
The InChIKey is WJAZMATZAQUIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FNO2/c1-9(11-3-5-12(15)6-4-11)16-8-7-13(10(16)2)14(17)18/h3-6,9-10,13H,7-8H2,1-2H3,(H,17,18).
What are the key properties of 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid?
1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid has a molecular weight of 251.30 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)ethyl]-2-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79383647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).