methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate

C15H20FNO5S — CID 87967410

IUPACmethylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate
SMILESCS(=O)(=O)OCOC(=O)C1(F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H20FNO5S/c1-23(19,20)22-12-21-14(18)15(16)7-9-17(10-8-15)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyHCQXGFQQMYBDEX-UHFFFAOYSA-N
MW345.39 g/mol
LogP1.47
Rot. Bonds6

About methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate

methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate (PubChem CID 87967410) has the molecular formula C15H20FNO5S and a molecular weight of 345.39 g/mol. Its IUPAC name is methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Namemethylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate
PubChem CID87967410
Molecular FormulaC15H20FNO5S
Molecular Weight345.39 g/mol
Exact Mass345.10
IUPAC Namemethylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate
SMILESCS(=O)(=O)OCOC(=O)C1(F)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C15H20FNO5S/c1-23(19,20)22-12-21-14(18)15(16)7-9-17(10-8-15)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3
InChIKeyHCQXGFQQMYBDEX-UHFFFAOYSA-N
XLogP1.47
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.39
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
CID 99997104
heptyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044646
(1-benzyl-4-methylsulfonylpiperidin-4-yl)methanamine
CID 99997092
methyl 2-(1-benzyl-4-hydroxypiperidin-4-yl)butanoate
CID 62394914
1-benzyl-4-hydroxypiperidine-4-sulfonic acid
CID 103574365
4-amino-1-benzylpiperidine-4-carbohydrazide
CID 21495768
1-benzyl-4-methylpiperidin-4-ol
CID 10845913
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
1-benzyl-4-(diethylamino)piperidine-4-carboxylic acid
CID 43803654
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
tert-butyl 2-amino-2-(1-benzyl-4-hydroxypiperidin-4-yl)acetate
CID 69414976

Frequently Asked Questions

What is the IUPAC name of methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate?
The IUPAC name of methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate (CID 87967410) is methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate is CS(=O)(=O)OCOC(=O)C1(F)CCN(Cc2ccccc2)CC1.
What is the InChIKey of methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate?
The InChIKey is HCQXGFQQMYBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO5S/c1-23(19,20)22-12-21-14(18)15(16)7-9-17(10-8-15)11-13-5-3-2-4-6-13/h2-6H,7-12H2,1H3.
What are the key properties of methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate?
methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate has a molecular weight of 345.39 g/mol, XLogP of 1.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methylsulfonyloxymethyl 1-benzyl-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 87967410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).