1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C14H14Cl2FNO4 — CID 119258259

IUPAC1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H14Cl2FNO4/c1-8(22-11-3-2-9(15)6-10(11)16)12(19)18-5-4-14(17,7-18)13(20)21/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
InChIKeyGYJZYOIAQKBFLH-UHFFFAOYSA-N
MW350.17 g/mol
LogP2.79
Rot. Bonds4

About 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119258259) has the molecular formula C14H14Cl2FNO4 and a molecular weight of 350.17 g/mol. Its IUPAC name is 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119258259
Molecular FormulaC14H14Cl2FNO4
Molecular Weight350.17 g/mol
Exact Mass349.03
IUPAC Name1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H14Cl2FNO4/c1-8(22-11-3-2-9(15)6-10(11)16)12(19)18-5-4-14(17,7-18)13(20)21/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
InChIKeyGYJZYOIAQKBFLH-UHFFFAOYSA-N
XLogP2.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.17
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259294
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82038014
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730
1-(2,8-diazaspiro[5.5]undecan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82037973
8-[2-(2,4-dichlorophenoxy)propanoyl]-3-propan-2-yl-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 110494011
2-(2,4-dichlorophenoxy)-1-(2-methylpiperidin-1-yl)propan-1-one
CID 3717576
2-(2,4-dichlorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 66262423
2-(2,4-dichlorophenoxy)-1-(3-methylpiperidin-1-yl)propan-1-one
CID 4252748
1-(1,4-diazepan-1-yl)-2-(2,4-dichlorophenoxy)propan-1-one;hydrochloride
CID 119414831
1-[4-(1-aminoethyl)piperidin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 119517369
(2R)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-(2,4-dichlorophenoxy)propan-1-one
CID 26201301

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119258259) is 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(Oc1ccc(Cl)cc1Cl)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is GYJZYOIAQKBFLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl2FNO4/c1-8(22-11-3-2-9(15)6-10(11)16)12(19)18-5-4-14(17,7-18)13(20)21/h2-3,6,8H,4-5,7H2,1H3,(H,20,21).
What are the key properties of 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 350.17 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119258259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).