methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate

C22H26FNO3 — CID 23723407

IUPACmethyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(CO)(Cc3ccccc3F)C2)cc1
InChIInChI=1S/C22H26FNO3/c1-27-21(26)18-9-7-17(8-10-18)14-24-12-4-11-22(15-24,16-25)13-19-5-2-3-6-20(19)23/h2-3,5-10,25H,4,11-16H2,1H3
InChIKeyOYAQRMRASBVRLQ-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.43
Rot. Bonds6

About methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate

methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate (PubChem CID 23723407) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
PubChem CID23723407
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Namemethyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2CCCC(CO)(Cc3ccccc3F)C2)cc1
InChIInChI=1S/C22H26FNO3/c1-27-21(26)18-9-7-17(8-10-18)14-24-12-4-11-22(15-24,16-25)13-19-5-2-3-6-20(19)23/h2-3,5-10,25H,4,11-16H2,1H3
InChIKeyOYAQRMRASBVRLQ-UHFFFAOYSA-N
XLogP3.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate (CID 23723407) is methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2CCCC(CO)(Cc3ccccc3F)C2)cc1.
What is the InChIKey of methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
The InChIKey is OYAQRMRASBVRLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-27-21(26)18-9-7-17(8-10-18)14-24-12-4-11-22(15-24,16-25)13-19-5-2-3-6-20(19)23/h2-3,5-10,25H,4,11-16H2,1H3.
What are the key properties of methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate?
methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate has a molecular weight of 371.45 g/mol, XLogP of 3.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(2-fluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate is sourced from PubChem (CID 23723407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).