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

C15H17ClFNO4 — CID 124695068

IUPAC1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
SMILESC[C@H](Oc1ccc(F)cc1Cl)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H17ClFNO4/c1-9(22-13-3-2-11(17)8-12(13)16)14(19)18-6-4-10(5-7-18)15(20)21/h2-3,8-10H,4-7H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyDSLHKIOHYLTWJJ-VIFPVBQESA-N
MW329.75 g/mol
LogP2.57
Rot. Bonds4

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

1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid (PubChem CID 124695068) has the molecular formula C15H17ClFNO4 and a molecular weight of 329.75 g/mol. Its IUPAC name is 1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
PubChem CID124695068
Molecular FormulaC15H17ClFNO4
Molecular Weight329.75 g/mol
Exact Mass329.08
IUPAC Name1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid
SMILESC[C@H](Oc1ccc(F)cc1Cl)C(=O)N1CCC(C(=O)O)CC1
InChIInChI=1S/C15H17ClFNO4/c1-9(22-13-3-2-11(17)8-12(13)16)14(19)18-6-4-10(5-7-18)15(20)21/h2-3,8-10H,4-7H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyDSLHKIOHYLTWJJ-VIFPVBQESA-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

1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167761
2-(2-chloro-4-fluorophenoxy)-1-[4-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119564143
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122118284
2-(2-chloro-4-fluorophenoxy)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 111562005
2-(2-chloro-4-fluorophenoxy)-1-[3-(1-hydroxyethyl)pyrrolidin-1-yl]propan-1-one
CID 110023883
2-(2-chloro-4-fluorophenoxy)-1-[4-(cyclopropylmethylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119625550
(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-(2,5-dimethylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 54793798
1-[2-(2-chloro-4-fluorophenoxy)propanoyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119259294
ethyl 1-[2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-3-carboxylate
CID 86921483
1-[2-[2-(trifluoromethyl)phenoxy]propanoyl]piperidine-4-carboxylic acid
CID 167933952

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid (CID 124695068) is 1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid is C[C@H](Oc1ccc(F)cc1Cl)C(=O)N1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid?
The InChIKey is DSLHKIOHYLTWJJ-VIFPVBQESA-N. The full InChI is InChI=1S/C15H17ClFNO4/c1-9(22-13-3-2-11(17)8-12(13)16)14(19)18-6-4-10(5-7-18)15(20)21/h2-3,8-10H,4-7H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of 1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid?
1-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-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-[(2S)-2-(2-chloro-4-fluorophenoxy)propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 124695068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).