2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid

C13H14ClNO4 — CID 69100024

IUPAC2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClNO4/c14-9-1-3-10(4-2-9)19-11-5-7-15(8-6-11)12(16)13(17)18/h1-4,11H,5-8H2,(H,17,18)
InChIKeyQDTBTOPSIRXHJH-UHFFFAOYSA-N
MW283.71 g/mol
LogP1.79
Rot. Bonds2

About 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid

2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid (PubChem CID 69100024) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
PubChem CID69100024
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Name2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClNO4/c14-9-1-3-10(4-2-9)19-11-5-7-15(8-6-11)12(16)13(17)18/h1-4,11H,5-8H2,(H,17,18)
InChIKeyQDTBTOPSIRXHJH-UHFFFAOYSA-N
XLogP1.79
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[4-(4-chlorophenoxy)piperidin-1-yl]-(4-hydroxyphenyl)methanone
CID 67170363
(2S)-2-amino-1-[4-(4-chlorophenoxy)piperidin-1-yl]propan-1-one
CID 67529016
(4-chlorophenyl)-[4-(4-methoxyphenoxy)piperidin-1-yl]methanone
CID 110396841
2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid
CID 82134062
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-chloro-2-pyridinyl)methanone
CID 166335688
6-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methyl-6-oxohexanoic acid
CID 70096196
5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]furan-2-carbonitrile
CID 166281549
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxo-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)acetamide
CID 10201898
[4-(4-chlorophenoxy)piperidin-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 67170194
5-[4-(4-chlorophenoxy)piperidine-1-carbonyl]-1H-pyrazin-2-one
CID 166281480
1-benzofuran-2-yl-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 53235473
(4-chloro-5-methyl-1H-pyrazol-3-yl)-[4-(4-chlorophenoxy)piperidin-1-yl]methanone
CID 67168484

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid (CID 69100024) is 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid is O=C(O)C(=O)N1CCC(Oc2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is QDTBTOPSIRXHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO4/c14-9-1-3-10(4-2-9)19-11-5-7-15(8-6-11)12(16)13(17)18/h1-4,11H,5-8H2,(H,17,18).
What are the key properties of 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid?
2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 283.71 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenoxy)piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 69100024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).