benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate

C16H22F2N2O4S — CID 139343837

IUPACbenzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)CC(CNS(C)(=O)=O)C1(F)F
InChIInChI=1S/C16H22F2N2O4S/c1-12-9-20(15(21)24-11-13-6-4-3-5-7-13)10-14(16(12,17)18)8-19-25(2,22)23/h3-7,12,14,19H,8-11H2,1-2H3
InChIKeyXAGATBTWOACLNW-UHFFFAOYSA-N
MW376.43 g/mol
LogP2.08
Rot. Bonds5

About benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate

benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate (PubChem CID 139343837) has the molecular formula C16H22F2N2O4S and a molecular weight of 376.43 g/mol. Its IUPAC name is benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate
PubChem CID139343837
Molecular FormulaC16H22F2N2O4S
Molecular Weight376.43 g/mol
Exact Mass376.13
IUPAC Namebenzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate
SMILESCC1CN(C(=O)OCc2ccccc2)CC(CNS(C)(=O)=O)C1(F)F
InChIInChI=1S/C16H22F2N2O4S/c1-12-9-20(15(21)24-11-13-6-4-3-5-7-13)10-14(16(12,17)18)8-19-25(2,22)23/h3-7,12,14,19H,8-11H2,1-2H3
InChIKeyXAGATBTWOACLNW-UHFFFAOYSA-N
XLogP2.08
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-(methylsulfonylcarbamoyl)azetidine-1-carboxylate
CID 139367483
benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 3,3-difluoro-4-(methanesulfonamido)-4-methylpyrrolidine-1-carboxylate
CID 171651383
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 3-[(1,3-dioxoisoindol-2-yl)methyl]-5-methyl-4-oxopiperidine-1-carboxylate;benzyl 6-(methanesulfonamidomethyl)-10-methyl-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate;methane;N-[(5-methyl-4-oxopiperidin-3-yl)methyl]methanesulfonamide
CID 167685157
benzyl 3-methyl-3-methylsulfonyloxyazetidine-1-carboxylate
CID 71304130

Frequently Asked Questions

What is the IUPAC name of benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate (CID 139343837) is benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate is CC1CN(C(=O)OCc2ccccc2)CC(CNS(C)(=O)=O)C1(F)F.
What is the InChIKey of benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate?
The InChIKey is XAGATBTWOACLNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O4S/c1-12-9-20(15(21)24-11-13-6-4-3-5-7-13)10-14(16(12,17)18)8-19-25(2,22)23/h3-7,12,14,19H,8-11H2,1-2H3.
What are the key properties of benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate?
benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate has a molecular weight of 376.43 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4,4-difluoro-3-(methanesulfonamidomethyl)-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 139343837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).