1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

C14H14ClF2NO4 — CID 119259294

IUPAC1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H14ClF2NO4/c1-8(22-11-3-2-9(16)6-10(11)15)12(19)18-5-4-14(17,7-18)13(20)21/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
InChIKeyRICUUUOLLWNFSK-UHFFFAOYSA-N
MW333.72 g/mol
LogP2.27
Rot. Bonds4

About 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid

1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (PubChem CID 119259294) has the molecular formula C14H14ClF2NO4 and a molecular weight of 333.72 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
PubChem CID119259294
Molecular FormulaC14H14ClF2NO4
Molecular Weight333.72 g/mol
Exact Mass333.06
IUPAC Name1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)N1CCC(F)(C(=O)O)C1
InChIInChI=1S/C14H14ClF2NO4/c1-8(22-11-3-2-9(16)6-10(11)15)12(19)18-5-4-14(17,7-18)13(20)21/h2-3,6,8H,4-5,7H2,1H3,(H,20,21)
InChIKeyRICUUUOLLWNFSK-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2,4-dichlorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258259
1-[2-(2-bromo-4-methylphenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258730
1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 124695068
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111562005
2-(2-chloro-4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119564143
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167761
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118284
2-(2,4-dichlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)propan-1-one
CID 103727134
2-(2-chloro-4-fluorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023883
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
1-(3-aminopiperidin-1-yl)-2-(2-chloro-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119381945
1-(2,7-diazaspiro[4.4]nonan-2-yl)-2-(2,4-dichlorophenoxy)propan-1-one
CID 82038014

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid (CID 119259294) is 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is CC(Oc1ccc(F)cc1Cl)C(=O)N1CCC(F)(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
The InChIKey is RICUUUOLLWNFSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2NO4/c1-8(22-11-3-2-9(16)6-10(11)15)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-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid?
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid has a molecular weight of 333.72 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119259294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).