benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate

C22H24FNO4S — CID 22054696

IUPACbenzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C(=O)OCc3ccccc3)CC2)c(F)cc1SC
InChIInChI=1S/C22H24FNO4S/c1-27-21(25)18-12-17(19(23)13-20(18)29-2)16-8-10-24(11-9-16)22(26)28-14-15-6-4-3-5-7-15/h3-7,12-13,16H,8-11,14H2,1-2H3
InChIKeyMKZYIEKEFUWREN-UHFFFAOYSA-N
MW417.50 g/mol
LogP4.85
Rot. Bonds5

About benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate

benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate (PubChem CID 22054696) has the molecular formula C22H24FNO4S and a molecular weight of 417.50 g/mol. Its IUPAC name is benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate
PubChem CID22054696
Molecular FormulaC22H24FNO4S
Molecular Weight417.50 g/mol
Exact Mass417.14
IUPAC Namebenzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate
SMILESCOC(=O)c1cc(C2CCN(C(=O)OCc3ccccc3)CC2)c(F)cc1SC
InChIInChI=1S/C22H24FNO4S/c1-27-21(25)18-12-17(19(23)13-20(18)29-2)16-8-10-24(11-9-16)22(26)28-14-15-6-4-3-5-7-15/h3-7,12-13,16H,8-11,14H2,1-2H3
InChIKeyMKZYIEKEFUWREN-UHFFFAOYSA-N
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate?
The IUPAC name of benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate (CID 22054696) is benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate is COC(=O)c1cc(C2CCN(C(=O)OCc3ccccc3)CC2)c(F)cc1SC.
What is the InChIKey of benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate?
The InChIKey is MKZYIEKEFUWREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FNO4S/c1-27-21(25)18-12-17(19(23)13-20(18)29-2)16-8-10-24(11-9-16)22(26)28-14-15-6-4-3-5-7-15/h3-7,12-13,16H,8-11,14H2,1-2H3.
What are the key properties of benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate?
benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate has a molecular weight of 417.50 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(2-fluoro-5-methoxycarbonyl-4-methylsulfanylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 22054696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).