2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid

C31H35NO4 — CID 168867875

IUPAC2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)c1ccc(-c2ccccc2)c(C(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)c1
InChIInChI=1S/C31H35NO4/c1-21(2)23-15-16-27(22-10-6-5-7-11-22)28(19-23)29(33)32-17-9-13-25(20-32)24-12-8-14-26(18-24)36-31(3,4)30(34)35/h5-8,10-12,14-16,18-19,21,25H,9,13,17,20H2,1-4H3,(H,34,35)
InChIKeySWBLLXXVPXTPDR-UHFFFAOYSA-N
MW485.62 g/mol
LogP6.74
Rot. Bonds7

About 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid

2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 168867875) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid
PubChem CID168867875
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid
SMILESCC(C)c1ccc(-c2ccccc2)c(C(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)c1
InChIInChI=1S/C31H35NO4/c1-21(2)23-15-16-27(22-10-6-5-7-11-22)28(19-23)29(33)32-17-9-13-25(20-32)24-12-8-14-26(18-24)36-31(3,4)30(34)35/h5-8,10-12,14-16,18-19,21,25H,9,13,17,20H2,1-4H3,(H,34,35)
InChIKeySWBLLXXVPXTPDR-UHFFFAOYSA-N
XLogP6.74
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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-[(3S)-1-(4-propan-2-ylphenoxy)carbonylpiperidin-3-yl]phenoxy]propanoic acid
CID 10320203
3-[3-(2-carboxypropan-2-yloxy)phenyl]piperidine-1-carboxylic acid
CID 18448442
2-methyl-2-[3-[1-(3-phenylpropanoyl)piperidin-3-yl]phenoxy]propanoic acid
CID 11646898
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-[3-[1-[2-(3-chlorophenyl)acetyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 11582420
2-[3-[(3R)-1-[(4-cyclopropylphenyl)methoxycarbonyl]piperidin-3-yl]phenoxy]-2-methylpropanoic acid
CID 10094616
2-methyl-2-[3-[1-[[4-(trifluoromethoxy)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 68883538
2-methyl-2-[3-[1-[3-[4-(trifluoromethyl)phenyl]propanoyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10344341
2-methyl-2-[3-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]phenoxy]propanoic acid
CID 10050148

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid (CID 168867875) is 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid is CC(C)c1ccc(-c2ccccc2)c(C(=O)N2CCCC(c3cccc(OC(C)(C)C(=O)O)c3)C2)c1.
What is the InChIKey of 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid?
The InChIKey is SWBLLXXVPXTPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-21(2)23-15-16-27(22-10-6-5-7-11-22)28(19-23)29(33)32-17-9-13-25(20-32)24-12-8-14-26(18-24)36-31(3,4)30(34)35/h5-8,10-12,14-16,18-19,21,25H,9,13,17,20H2,1-4H3,(H,34,35).
What are the key properties of 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid?
2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 485.62 g/mol, XLogP of 6.74, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[3-[1-(2-phenyl-5-propan-2-ylbenzoyl)piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 168867875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).