methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid

C22H26FNO8 — CID 71784907

IUPACmethyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
SMILESCOC(=O)c1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)o1.O=C(O)C(=O)O
InChIInChI=1S/C20H24FNO4.C2H2O4/c1-24-20(23)19-7-6-18(26-19)12-22-10-8-16(9-11-22)14-25-13-15-2-4-17(21)5-3-15;3-1(4)2(5)6/h2-7,16H,8-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyKQPNQSODDLQXCE-UHFFFAOYSA-N
MW451.45 g/mol
LogP2.79
Rot. Bonds7

About methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid

methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid (PubChem CID 71784907) has the molecular formula C22H26FNO8 and a molecular weight of 451.45 g/mol. Its IUPAC name is methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid.

Molecular Properties

Compound Namemethyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
PubChem CID71784907
Molecular FormulaC22H26FNO8
Molecular Weight451.45 g/mol
Exact Mass451.16
IUPAC Namemethyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
SMILESCOC(=O)c1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)o1.O=C(O)C(=O)O
InChIInChI=1S/C20H24FNO4.C2H2O4/c1-24-20(23)19-7-6-18(26-19)12-22-10-8-16(9-11-22)14-25-13-15-2-4-17(21)5-3-15;3-1(4)2(5)6/h2-7,16H,8-14H2,1H3;(H,3,4)(H,5,6)
InChIKeyKQPNQSODDLQXCE-UHFFFAOYSA-N
XLogP2.79
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.45
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid with MolForge

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Related Compounds

methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
2-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]pyridine;oxalic acid
CID 71784909
methyl 5-[[4-(1-aminoethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 63596044
methyl 5-[[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 9436318
methyl 5-[[4-[2-(4-fluorophenoxy)acetyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 78877473
methyl 5-[[3-(methylaminomethyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 61204990
3-[(4-fluorophenyl)methoxymethyl]-1-pentylpyrrolidine
CID 54050589
methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate
CID 56884158
methyl 5-[[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methyl]furan-2-carboxylate
CID 3868569
methyl 5-[(4-amino-3-methylpiperidin-1-yl)methyl]furan-2-carboxylate
CID 79868617
5-[(4-benzylpiperidin-1-yl)methyl]-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 42850910
methyl 5-[[4-(4-hydroxyphenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 8689991

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid?
The IUPAC name of methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid (CID 71784907) is methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid.
What is the SMILES notation for methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid?
The canonical SMILES for methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid is COC(=O)c1ccc(CN2CCC(COCc3ccc(F)cc3)CC2)o1.O=C(O)C(=O)O.
What is the InChIKey of methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid?
The InChIKey is KQPNQSODDLQXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO4.C2H2O4/c1-24-20(23)19-7-6-18(26-19)12-22-10-8-16(9-11-22)14-25-13-15-2-4-17(21)5-3-15;3-1(4)2(5)6/h2-7,16H,8-14H2,1H3;(H,3,4)(H,5,6).
What are the key properties of methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid?
methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid has a molecular weight of 451.45 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid is sourced from PubChem (CID 71784907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).