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

C13H14ClNO3 — CID 82134062

IUPAC2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)10-5-7-15(8-6-10)12(16)13(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKeySNMOEBIWGJZMRI-UHFFFAOYSA-N
MW267.71 g/mol
LogP2.13
Rot. Bonds1

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

2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid (PubChem CID 82134062) has the molecular formula C13H14ClNO3 and a molecular weight of 267.71 g/mol. Its IUPAC name is 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid
PubChem CID82134062
Molecular FormulaC13H14ClNO3
Molecular Weight267.71 g/mol
Exact Mass267.07
IUPAC Name2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid
SMILESO=C(O)C(=O)N1CCC(c2ccc(Cl)cc2)CC1
InChIInChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)10-5-7-15(8-6-10)12(16)13(17)18/h1-4,10H,5-8H2,(H,17,18)
InChIKeySNMOEBIWGJZMRI-UHFFFAOYSA-N
XLogP2.13
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.71
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid (CID 82134062) is 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid is O=C(O)C(=O)N1CCC(c2ccc(Cl)cc2)CC1.
What is the InChIKey of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid?
The InChIKey is SNMOEBIWGJZMRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClNO3/c14-11-3-1-9(2-4-11)10-5-7-15(8-6-10)12(16)13(17)18/h1-4,10H,5-8H2,(H,17,18).
What are the key properties of 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid?
2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid has a molecular weight of 267.71 g/mol, XLogP of 2.13, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorophenyl)piperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 82134062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).