3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid

C17H25NO3 — CID 117470826

IUPAC3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
SMILESCN1CCCC(Oc2ccc(C(C)(C)CC(=O)O)cc2)C1
InChIInChI=1S/C17H25NO3/c1-17(2,11-16(19)20)13-6-8-14(9-7-13)21-15-5-4-10-18(3)12-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyQWUGKDUFUDEBHM-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.91
Rot. Bonds5

About 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid

3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid (PubChem CID 117470826) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
PubChem CID117470826
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
SMILESCN1CCCC(Oc2ccc(C(C)(C)CC(=O)O)cc2)C1
InChIInChI=1S/C17H25NO3/c1-17(2,11-16(19)20)13-6-8-14(9-7-13)21-15-5-4-10-18(3)12-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20)
InChIKeyQWUGKDUFUDEBHM-UHFFFAOYSA-N
XLogP2.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1,1-dioxothietan-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117480899
4-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117444593
3-methyl-3-[4-(thietan-3-yloxy)phenyl]butanoic acid
CID 117420210
2-[1-[4-(1-methylpiperidin-3-yl)oxyphenyl]cyclopropyl]acetic acid
CID 117467649
ethane;1-methyl-3-phenoxypiperidine
CID 176561362
1-methyl-3-[4-[(E)-2-phenylethenyl]phenoxy]piperidine
CID 134126069
1-[[4-(1-methylpiperidin-3-yl)oxyphenyl]methyl]cyclopropan-1-ol
CID 117408226
3-[4-methoxy-3-(1-methylazetidin-3-yl)oxyphenyl]-3-methylbutanoic acid
CID 117473397
4-(1-methylpyrrolidin-3-yl)oxyaniline;2,2,2-trifluoroacetic acid
CID 86761110
(3R)-3-[4-(trifluoromethyl)phenoxy]piperidine-1-carboxylic acid
CID 175134415
3-(3-cyclobutyloxy-4-methoxyphenyl)-3-methylbutanoic acid
CID 117446285
3-(4-cyclopentylphenyl)-3-methylbutanoic acid
CID 117368480

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid?
The IUPAC name of 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid (CID 117470826) is 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid.
What is the SMILES notation for 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid?
The canonical SMILES for 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid is CN1CCCC(Oc2ccc(C(C)(C)CC(=O)O)cc2)C1.
What is the InChIKey of 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid?
The InChIKey is QWUGKDUFUDEBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-17(2,11-16(19)20)13-6-8-14(9-7-13)21-15-5-4-10-18(3)12-15/h6-9,15H,4-5,10-12H2,1-3H3,(H,19,20).
What are the key properties of 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid?
3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid has a molecular weight of 291.39 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid is sourced from PubChem (CID 117470826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).