2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid

C23H26ClNO4 — CID 11582420

IUPAC2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)Cc3cccc(Cl)c3)C2)c1)C(=O)O
InChIInChI=1S/C23H26ClNO4/c1-23(2,22(27)28)29-20-10-4-7-17(14-20)18-8-5-11-25(15-18)21(26)13-16-6-3-9-19(24)12-16/h3-4,6-7,9-10,12,14,18H,5,8,11,13,15H2,1-2H3,(H,27,28)
InChIKeyHKEJATXHOBFSSK-UHFFFAOYSA-N
MW415.92 g/mol
LogP4.53
Rot. Bonds6

About 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid

2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid (PubChem CID 11582420) has the molecular formula C23H26ClNO4 and a molecular weight of 415.92 g/mol. Its IUPAC name is 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
PubChem CID11582420
Molecular FormulaC23H26ClNO4
Molecular Weight415.92 g/mol
Exact Mass415.16
IUPAC Name2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
SMILESCC(C)(Oc1cccc(C2CCCN(C(=O)Cc3cccc(Cl)c3)C2)c1)C(=O)O
InChIInChI=1S/C23H26ClNO4/c1-23(2,22(27)28)29-20-10-4-7-17(14-20)18-8-5-11-25(15-18)21(26)13-16-6-3-9-19(24)12-16/h3-4,6-7,9-10,12,14,18H,5,8,11,13,15H2,1-2H3,(H,27,28)
InChIKeyHKEJATXHOBFSSK-UHFFFAOYSA-N
XLogP4.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
2-methyl-2-[3-(1-phenylmethoxycarbonylpiperidin-3-yl)phenoxy]propanoic acid
CID 68883968
2-methyl-2-[3-[1-(3-piperidin-1-ylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11697032
2-methyl-2-[3-[1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10433319
2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10388494
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
2-methyl-2-[3-[(3S)-1-(4-propan-2-ylphenoxy)carbonylpiperidin-3-yl]phenoxy]propanoic acid
CID 10320203
2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 68883538
2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050148
2-[3-[1-[3-(2,4-dimethylphenyl)propyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 168867859

Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid (CID 11582420) is 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid is CC(C)(Oc1cccc(C2CCCN(C(=O)Cc3cccc(Cl)c3)C2)c1)C(=O)O.
What is the InChIKey of 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
The InChIKey is HKEJATXHOBFSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClNO4/c1-23(2,22(27)28)29-20-10-4-7-17(14-20)18-8-5-11-25(15-18)21(26)13-16-6-3-9-19(24)12-16/h3-4,6-7,9-10,12,14,18H,5,8,11,13,15H2,1-2H3,(H,27,28).
What are the key properties of 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid?
2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid has a molecular weight of 415.92 g/mol, XLogP of 4.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 11582420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).