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

C14H17F2NO3 — CID 176915001

IUPACmethyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(F)(CO)CC2)cc1F
InChIInChI=1S/C14H17F2NO3/c1-20-13(19)11-3-2-10(8-12(11)15)17-6-4-14(16,9-18)5-7-17/h2-3,8,18H,4-7,9H2,1H3
InChIKeyKGAKDWKTGOVLNI-UHFFFAOYSA-N
MW285.29 g/mol
LogP1.91
Rot. Bonds3

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

methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate (PubChem CID 176915001) has the molecular formula C14H17F2NO3 and a molecular weight of 285.29 g/mol. Its IUPAC name is methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate
PubChem CID176915001
Molecular FormulaC14H17F2NO3
Molecular Weight285.29 g/mol
Exact Mass285.12
IUPAC Namemethyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(F)(CO)CC2)cc1F
InChIInChI=1S/C14H17F2NO3/c1-20-13(19)11-3-2-10(8-12(11)15)17-6-4-14(16,9-18)5-7-17/h2-3,8,18H,4-7,9H2,1H3
InChIKeyKGAKDWKTGOVLNI-UHFFFAOYSA-N
XLogP1.91
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.29
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate
CID 138613069
methyl 2-amino-5-(8-azaspiro[4.5]decan-8-yl)benzoate
CID 63161957
methyl 2-fluoro-4-[(4-hydroxypiperidin-1-yl)methyl]benzoate
CID 103749166
methyl 4-(4,4-difluorocyclohexyl)-2-fluorobenzoate
CID 90436246
methyl 2-fluoro-4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]benzoate
CID 168670042
methyl 2-fluoro-4-[[4-(1-hydroxyethyl)piperidin-1-yl]methyl]benzoate
CID 103749428
methyl 4-(2-bromoethyl)-2-fluorobenzoate
CID 174467510
dimethyl 5-(4,4-difluoropiperidin-1-yl)benzene-1,3-dicarboxylate
CID 57496007
ethane;methyl 2-methylsulfonyl-4-piperidin-1-ylbenzoate;propane
CID 145014951
methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate
CID 160897341
methyl 2-methoxy-4-(4-methylpiperazin-1-yl)benzoate
CID 66996253
methyl 2-chloro-4-(4-methylpiperazin-1-yl)benzoate
CID 122129607

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate (CID 176915001) is methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(F)(CO)CC2)cc1F.
What is the InChIKey of methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate?
The InChIKey is KGAKDWKTGOVLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO3/c1-20-13(19)11-3-2-10(8-12(11)15)17-6-4-14(16,9-18)5-7-17/h2-3,8,18H,4-7,9H2,1H3.
What are the key properties of methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate?
methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate has a molecular weight of 285.29 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-4-[4-fluoro-4-(hydroxymethyl)piperidin-1-yl]benzoate is sourced from PubChem (CID 176915001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).