1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C15H17ClFNO4 — CID 119257975

IUPAC1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H17ClFNO4/c1-14(2,22-11-5-3-10(16)4-6-11)12(19)18-8-7-15(17,9-18)13(20)21/h3-6H,7-9H2,1-2H3,(H,20,21)
InChIKeyZEKZMCHTEBNDIW-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.52
Rot. Bonds4

About 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119257975) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.75 g/mol. Its IUPAC name is 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119257975
Molecular FormulaC15H17ClFNO4
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C15H17ClFNO4/c1-14(2,22-11-5-3-10(16)4-6-11)12(19)18-8-7-15(17,9-18)13(20)21/h3-6H,7-9H2,1-2H3,(H,20,21)
InChIKeyZEKZMCHTEBNDIW-UHFFFAOYSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.75
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119257975) is 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is ZEKZMCHTEBNDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-14(2,22-11-5-3-10(16)4-6-11)12(19)18-8-7-15(17,9-18)13(20)21/h3-6H,7-9H2,1-2H3,(H,20,21).
What are the key properties of 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 329.75 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chlorophenoxy)-2-methylpropanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119257975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).