methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate

C26H33NO3 — CID 91567241

IUPACmethyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
SMILESC=C(O)c1cccc(C2(C)CCN(CC(Cc3ccccc3)C(=O)OC)CC2C)c1
InChIInChI=1S/C26H33NO3/c1-19-17-27(18-23(25(29)30-4)15-21-9-6-5-7-10-21)14-13-26(19,3)24-12-8-11-22(16-24)20(2)28/h5-12,16,19,23,28H,2,13-15,17-18H2,1,3-4H3
InChIKeyLIOJLIRJFGEGGO-UHFFFAOYSA-N
MW407.55 g/mol
LogP4.85
Rot. Bonds7

About methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate

methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate (PubChem CID 91567241) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
PubChem CID91567241
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Namemethyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate
SMILESC=C(O)c1cccc(C2(C)CCN(CC(Cc3ccccc3)C(=O)OC)CC2C)c1
InChIInChI=1S/C26H33NO3/c1-19-17-27(18-23(25(29)30-4)15-21-9-6-5-7-10-21)14-13-26(19,3)24-12-8-11-22(16-24)20(2)28/h5-12,16,19,23,28H,2,13-15,17-18H2,1,3-4H3
InChIKeyLIOJLIRJFGEGGO-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate?
The IUPAC name of methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate (CID 91567241) is methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate?
The canonical SMILES for methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate is C=C(O)c1cccc(C2(C)CCN(CC(Cc3ccccc3)C(=O)OC)CC2C)c1.
What is the InChIKey of methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate?
The InChIKey is LIOJLIRJFGEGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-19-17-27(18-23(25(29)30-4)15-21-9-6-5-7-10-21)14-13-26(19,3)24-12-8-11-22(16-24)20(2)28/h5-12,16,19,23,28H,2,13-15,17-18H2,1,3-4H3.
What are the key properties of methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate?
methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate has a molecular weight of 407.55 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-3-[4-[3-(1-hydroxyethenyl)phenyl]-3,4-dimethylpiperidin-1-yl]propanoate is sourced from PubChem (CID 91567241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).