1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid

C14H16FNO2 — CID 91611232

IUPAC1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESC=C(F)c1ccc(N2CCCC2(C)C(=O)O)cc1
InChIInChI=1S/C14H16FNO2/c1-10(15)11-4-6-12(7-5-11)16-9-3-8-14(16,2)13(17)18/h4-7H,1,3,8-9H2,2H3,(H,17,18)
InChIKeyDQKKITAWDZQCHT-UHFFFAOYSA-N
MW249.28 g/mol
LogP3.07
Rot. Bonds3

About 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid

1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid (PubChem CID 91611232) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid
PubChem CID91611232
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid
SMILESC=C(F)c1ccc(N2CCCC2(C)C(=O)O)cc1
InChIInChI=1S/C14H16FNO2/c1-10(15)11-4-6-12(7-5-11)16-9-3-8-14(16,2)13(17)18/h4-7H,1,3,8-9H2,2H3,(H,17,18)
InChIKeyDQKKITAWDZQCHT-UHFFFAOYSA-N
XLogP3.07
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid (CID 91611232) is 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid is C=C(F)c1ccc(N2CCCC2(C)C(=O)O)cc1.
What is the InChIKey of 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid?
The InChIKey is DQKKITAWDZQCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-10(15)11-4-6-12(7-5-11)16-9-3-8-14(16,2)13(17)18/h4-7H,1,3,8-9H2,2H3,(H,17,18).
What are the key properties of 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid?
1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid has a molecular weight of 249.28 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-fluoroethenyl)phenyl]-2-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 91611232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).