2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate

C23H31NO4 — CID 69192165

IUPAC2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate
SMILESCC1CCN(CC(Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)C1C.O
InChIInChI=1S/C23H29NO3.H2O/c1-16-11-12-24(22(17(16)2)19-9-6-10-21(25)14-19)15-20(23(26)27)13-18-7-4-3-5-8-18;/h3-10,14,16-17,20,22,25H,11-13,15H2,1-2H3,(H,26,27);1H2
InChIKeyUYHYJKVXLYPUKQ-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.53
Rot. Bonds6

About 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate

2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate (PubChem CID 69192165) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate.

Molecular Properties

Compound Name2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate
PubChem CID69192165
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate
SMILESCC1CCN(CC(Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)C1C.O
InChIInChI=1S/C23H29NO3.H2O/c1-16-11-12-24(22(17(16)2)19-9-6-10-21(25)14-19)15-20(23(26)27)13-18-7-4-3-5-8-18;/h3-10,14,16-17,20,22,25H,11-13,15H2,1-2H3,(H,26,27);1H2
InChIKeyUYHYJKVXLYPUKQ-UHFFFAOYSA-N
XLogP3.53
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate?
The IUPAC name of 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate (CID 69192165) is 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate.
What is the SMILES notation for 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate?
The canonical SMILES for 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate is CC1CCN(CC(Cc2ccccc2)C(=O)O)C(c2cccc(O)c2)C1C.O.
What is the InChIKey of 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate?
The InChIKey is UYHYJKVXLYPUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO3.H2O/c1-16-11-12-24(22(17(16)2)19-9-6-10-21(25)14-19)15-20(23(26)27)13-18-7-4-3-5-8-18;/h3-10,14,16-17,20,22,25H,11-13,15H2,1-2H3,(H,26,27);1H2.
What are the key properties of 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate?
2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate has a molecular weight of 385.50 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[2-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoic acid;hydrate is sourced from PubChem (CID 69192165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).