3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid

C18H27NO3 — CID 91328680

IUPAC3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid
SMILESCCc1ccc(C2(O)CCN(CCC(=O)O)CC2(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-4-14-5-7-15(8-6-14)18(22)10-12-19(11-9-16(20)21)13-17(18,2)3/h5-8,22H,4,9-13H2,1-3H3,(H,20,21)
InChIKeyQWRHCVZWPKRNRC-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.64
Rot. Bonds5

About 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid

3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid (PubChem CID 91328680) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid
PubChem CID91328680
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid
SMILESCCc1ccc(C2(O)CCN(CCC(=O)O)CC2(C)C)cc1
InChIInChI=1S/C18H27NO3/c1-4-14-5-7-15(8-6-14)18(22)10-12-19(11-9-16(20)21)13-17(18,2)3/h5-8,22H,4,9-13H2,1-3H3,(H,20,21)
InChIKeyQWRHCVZWPKRNRC-UHFFFAOYSA-N
XLogP2.64
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-hydroxy-3,3,4-trimethylpiperidin-1-yl)propanoic acid
CID 59393895
4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidine-1-carboxylic acid
CID 67299829
3-(4-ethylphenyl)-1-methylpyrrolidin-3-ol
CID 62977085
3-amino-5-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-4-methylpentan-2-one
CID 68726700
(4R)-1,3,3-trimethyl-4-phenylpiperidin-4-ol
CID 766368
3-[(2R)-2-methyl-2-phenylmorpholin-4-yl]propanoic acid
CID 124692793
[1-[(4S)-4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methyl-4-oxobutan-2-yl]carbamic acid
CID 87305176
5-chloro-2-[3-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propoxy]-4-methoxybenzoic acid
CID 59393858
(4S)-1-[(2R)-2-amino-3-methylbutyl]-4-(4-chlorophenyl)-3,3-dimethylpiperidin-4-ol
CID 150828552
3-(4-ethylphenyl)-4,4-dimethylthian-3-ol
CID 79956070
2-amino-4-[4-(4-fluorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-3-methylbutanal
CID 87599624
[1-[4-(4-chlorophenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]-1-oxobutan-2-yl]carbamic acid
CID 77262310

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid?
The IUPAC name of 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid (CID 91328680) is 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid is CCc1ccc(C2(O)CCN(CCC(=O)O)CC2(C)C)cc1.
What is the InChIKey of 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid?
The InChIKey is QWRHCVZWPKRNRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-14-5-7-15(8-6-14)18(22)10-12-19(11-9-16(20)21)13-17(18,2)3/h5-8,22H,4,9-13H2,1-3H3,(H,20,21).
What are the key properties of 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid?
3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid has a molecular weight of 305.42 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethylphenyl)-4-hydroxy-3,3-dimethylpiperidin-1-yl]propanoic acid is sourced from PubChem (CID 91328680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).