3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid

C17H22FNO2 — CID 76939955

IUPAC3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCC1CCN(Cc2ccc(F)c(C=CC(=O)O)c2)C(C)C1
InChIInChI=1S/C17H22FNO2/c1-12-7-8-19(13(2)9-12)11-14-3-5-16(18)15(10-14)4-6-17(20)21/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,20,21)
InChIKeyDTHVYQHYLQHHQZ-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.54
Rot. Bonds4

About 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid

3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 76939955) has the molecular formula C17H22FNO2 and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
PubChem CID76939955
Molecular FormulaC17H22FNO2
Molecular Weight291.37 g/mol
Exact Mass291.16
IUPAC Name3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
SMILESCC1CCN(Cc2ccc(F)c(C=CC(=O)O)c2)C(C)C1
InChIInChI=1S/C17H22FNO2/c1-12-7-8-19(13(2)9-12)11-14-3-5-16(18)15(10-14)4-6-17(20)21/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,20,21)
InChIKeyDTHVYQHYLQHHQZ-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid (CID 76939955) is 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid is CC1CCN(Cc2ccc(F)c(C=CC(=O)O)c2)C(C)C1.
What is the InChIKey of 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is DTHVYQHYLQHHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FNO2/c1-12-7-8-19(13(2)9-12)11-14-3-5-16(18)15(10-14)4-6-17(20)21/h3-6,10,12-13H,7-9,11H2,1-2H3,(H,20,21).
What are the key properties of 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid?
3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76939955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).