3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid

C17H22ClNO4 — CID 129415000

IUPAC3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C17H22ClNO4/c1-12(23-15-7-5-14(18)6-8-15)17(22)19-10-2-3-13(11-19)4-9-16(20)21/h5-8,12-13H,2-4,9-11H2,1H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyKEGZTXIJJHVFHS-CHWSQXEVSA-N
MW339.82 g/mol
LogP3.21
Rot. Bonds6

About 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid

3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid (PubChem CID 129415000) has the molecular formula C17H22ClNO4 and a molecular weight of 339.82 g/mol. Its IUPAC name is 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
PubChem CID129415000
Molecular FormulaC17H22ClNO4
Molecular Weight339.82 g/mol
Exact Mass339.12
IUPAC Name3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
SMILESC[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCC[C@H](CCC(=O)O)C1
InChIInChI=1S/C17H22ClNO4/c1-12(23-15-7-5-14(18)6-8-15)17(22)19-10-2-3-13(11-19)4-9-16(20)21/h5-8,12-13H,2-4,9-11H2,1H3,(H,20,21)/t12-,13-/m1/s1
InChIKeyKEGZTXIJJHVFHS-CHWSQXEVSA-N
XLogP3.21
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid with MolForge

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Related Compounds

3-[(3R)-1-[(2S)-2-(3-fluorophenoxy)propanoyl]piperidin-3-yl]propanoic acid
CID 124695893
1-[3-(2-chloroethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one
CID 63395750
3-[(3S)-1-[(2R)-2-ethoxypropanoyl]piperidin-3-yl]propanoic acid
CID 124683470
3-[(3S)-1-[(2S)-3-(4-methoxyphenyl)-2-methylpropanoyl]piperidin-3-yl]propanoic acid
CID 124686743
2-(4-tert-butylphenoxy)-1-[3-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119395820
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-methylphenoxy)propan-1-one
CID 119397025
1-[3-(aminomethyl)piperidin-1-yl]-2-(3-chlorophenoxy)propan-1-one;hydrochloride
CID 119464933
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(4-phenylphenoxy)propan-1-one
CID 119398780
2-(4-chlorophenoxy)-1-[4-(2-methoxyethyl)piperidin-1-yl]propan-1-one
CID 53150906
3-[1-(3-amino-2-methylpropanoyl)piperidin-3-yl]propanoic acid
CID 62669121
(2R)-1-[(3S)-3-methylpiperidin-1-yl]-2-phenoxypropan-1-one
CID 669843
3-[(3R)-1-[(2R)-2-thiophen-2-ylpropanoyl]piperidin-3-yl]propanoic acid
CID 124689811

Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid?
The IUPAC name of 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid (CID 129415000) is 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid.
What is the SMILES notation for 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid?
The canonical SMILES for 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid is C[C@@H](Oc1ccc(Cl)cc1)C(=O)N1CCC[C@H](CCC(=O)O)C1.
What is the InChIKey of 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid?
The InChIKey is KEGZTXIJJHVFHS-CHWSQXEVSA-N. The full InChI is InChI=1S/C17H22ClNO4/c1-12(23-15-7-5-14(18)6-8-15)17(22)19-10-2-3-13(11-19)4-9-16(20)21/h5-8,12-13H,2-4,9-11H2,1H3,(H,20,21)/t12-,13-/m1/s1.
What are the key properties of 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid?
3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid has a molecular weight of 339.82 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-1-[(2R)-2-(4-chlorophenoxy)propanoyl]piperidin-3-yl]propanoic acid is sourced from PubChem (CID 129415000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).