methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate

C18H20FNO3 — CID 56884158

IUPACmethyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCCC2c2ccc(F)cc2)o1
InChIInChI=1S/C18H20FNO3/c1-22-18(21)17-10-9-15(23-17)12-20-11-3-2-4-16(20)13-5-7-14(19)8-6-13/h5-10,16H,2-4,11-12H2,1H3
InChIKeyVBJXHEWNEOLQLE-UHFFFAOYSA-N
MW317.36 g/mol
LogP3.93
Rot. Bonds4

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

methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate (PubChem CID 56884158) has the molecular formula C18H20FNO3 and a molecular weight of 317.36 g/mol. Its IUPAC name is methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate
PubChem CID56884158
Molecular FormulaC18H20FNO3
Molecular Weight317.36 g/mol
Exact Mass317.14
IUPAC Namemethyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate
SMILESCOC(=O)c1ccc(CN2CCCCC2c2ccc(F)cc2)o1
InChIInChI=1S/C18H20FNO3/c1-22-18(21)17-10-9-15(23-17)12-20-11-3-2-4-16(20)13-5-7-14(19)8-6-13/h5-10,16H,2-4,11-12H2,1H3
InChIKeyVBJXHEWNEOLQLE-UHFFFAOYSA-N
XLogP3.93
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 56899649
5-[[2-[4-[(dimethylamino)methyl]phenyl]piperidin-1-yl]methyl]-N,N-dimethylfuran-2-carboxamide
CID 56895270
methyl 5-[[2-(3-fluorophenyl)piperazin-1-yl]methyl]furan-2-carboxylate
CID 120768634
[2-(4-fluorophenyl)pyrrolidin-1-yl]-[5-(methoxymethyl)furan-2-yl]methanone
CID 78840753
methyl 5-[[4-[(5-methoxycarbonylfuran-2-yl)methyl]piperazin-1-yl]methyl]furan-2-carboxylate
CID 652979
5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-2-methoxybenzoic acid
CID 77079933
methyl 5-[[4-[(4-fluorophenyl)methoxymethyl]piperidin-1-yl]methyl]furan-2-carboxylate;oxalic acid
CID 71784907
N-[(4-fluorophenyl)methyl]-2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]acetamide
CID 17402111
5-[[(2R)-2-methylpiperidin-1-yl]methyl]furan-2-carboxylic acid
CID 42233591
2-[2-(4-fluorophenyl)pyrrolidin-1-yl]-N-methylacetamide
CID 47019472
methyl 5-[(cyclobutylmethylamino)methyl]furan-2-carboxylate
CID 43775265
methyl 5-[(2,5-dimethylpiperazin-1-yl)methyl]furan-2-carboxylate
CID 64980769

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate?
The IUPAC name of methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate (CID 56884158) is methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate?
The canonical SMILES for methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate is COC(=O)c1ccc(CN2CCCCC2c2ccc(F)cc2)o1.
What is the InChIKey of methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate?
The InChIKey is VBJXHEWNEOLQLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FNO3/c1-22-18(21)17-10-9-15(23-17)12-20-11-3-2-4-16(20)13-5-7-14(19)8-6-13/h5-10,16H,2-4,11-12H2,1H3.
What are the key properties of methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate?
methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate has a molecular weight of 317.36 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-(4-fluorophenyl)piperidin-1-yl]methyl]furan-2-carboxylate is sourced from PubChem (CID 56884158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).