3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid

C17H23NO3 — CID 76997447

IUPAC3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
SMILESCOCC1CCN(c2ccc(C=CC(=O)O)c(C)c2)CC1
InChIInChI=1S/C17H23NO3/c1-13-11-16(5-3-15(13)4-6-17(19)20)18-9-7-14(8-10-18)12-21-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyPXLRUIVWFIWXKN-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.96
Rot. Bonds5

About 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid

3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid (PubChem CID 76997447) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
PubChem CID76997447
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
SMILESCOCC1CCN(c2ccc(C=CC(=O)O)c(C)c2)CC1
InChIInChI=1S/C17H23NO3/c1-13-11-16(5-3-15(13)4-6-17(19)20)18-9-7-14(8-10-18)12-21-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,19,20)
InChIKeyPXLRUIVWFIWXKN-UHFFFAOYSA-N
XLogP2.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid (CID 76997447) is 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid is COCC1CCN(c2ccc(C=CC(=O)O)c(C)c2)CC1.
What is the InChIKey of 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid?
The InChIKey is PXLRUIVWFIWXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13-11-16(5-3-15(13)4-6-17(19)20)18-9-7-14(8-10-18)12-21-2/h3-6,11,14H,7-10,12H2,1-2H3,(H,19,20).
What are the key properties of 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid?
3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid has a molecular weight of 289.38 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 76997447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).