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

C15H17ClFNO4 — CID 119167761

IUPAC1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H17ClFNO4/c1-9(22-13-5-4-11(17)7-12(13)16)14(19)18-6-2-3-10(8-18)15(20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyCTOHVKYCMBDABJ-UHFFFAOYSA-N
MW329.75 g/mol
LogP2.57
Rot. Bonds4

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

1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid (PubChem CID 119167761) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.75 g/mol. Its IUPAC name is 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
PubChem CID119167761
Molecular FormulaC15H17ClFNO4
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
SMILESCC(Oc1ccc(F)cc1Cl)C(=O)N1CCCC(C(=O)O)C1
InChIInChI=1S/C15H17ClFNO4/c1-9(22-13-5-4-11(17)7-12(13)16)14(19)18-6-2-3-10(8-18)15(20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,20,21)
InChIKeyCTOHVKYCMBDABJ-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
CID 86921483
1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 124695068
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118284
1-(3-aminopiperidin-1-yl)-2-(2-chloro-4-fluorophenoxy)propan-1-one;hydrochloride
CID 119381945
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111562005
(3R)-1-[(2S)-2-(4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 51518733
2-(2-chloro-4-fluorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023883
(3S)-1-[(2R)-2-[1-chloro-4-(2-chloro-4-fluorophenyl)isoquinolin-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 167498321
methyl 1-[2-(2,4-dichlorophenoxy)propanoyl]piperidine-3-carboxylate
CID 108731321
(2R)-1-[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-2-(2-chloro-4-fluorophenoxy)propan-1-one
CID 125134538
(3S)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]oxypropanoyl]piperidine-3-carboxylic acid
CID 138490769
2-(2-chloro-4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119564143

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid (CID 119167761) is 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid is CC(Oc1ccc(F)cc1Cl)C(=O)N1CCCC(C(=O)O)C1.
What is the InChIKey of 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid?
The InChIKey is CTOHVKYCMBDABJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-9(22-13-5-4-11(17)7-12(13)16)14(19)18-6-2-3-10(8-18)15(20)21/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,20,21).
What are the key properties of 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid?
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid has a molecular weight of 329.75 g/mol, XLogP of 2.57, 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]piperidine-3-carboxylic acid is sourced from PubChem (CID 119167761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).