methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate

C21H30F2N2O5S — CID 130310270

IUPACmethyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2c(F)cccc2F)CC1
InChIInChI=1S/C21H30F2N2O5S/c1-29-21(26)25-12-4-7-18(24-31(2,27)28)19(25)13-30-15-10-8-14(9-11-15)20-16(22)5-3-6-17(20)23/h3,5-6,14-15,18-19,24H,4,7-13H2,1-2H3/t14?,15?,18-,19-/m0/s1
InChIKeyCQYZDBWPHUHEEI-BURPLHJFSA-N
MW460.54 g/mol
LogP3.16
Rot. Bonds6

About methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate

methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate (PubChem CID 130310270) has the molecular formula C21H30F2N2O5S and a molecular weight of 460.54 g/mol. Its IUPAC name is methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
PubChem CID130310270
Molecular FormulaC21H30F2N2O5S
Molecular Weight460.54 g/mol
Exact Mass460.18
IUPAC Namemethyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2c(F)cccc2F)CC1
InChIInChI=1S/C21H30F2N2O5S/c1-29-21(26)25-12-4-7-18(24-31(2,27)28)19(25)13-30-15-10-8-14(9-11-15)20-16(22)5-3-6-17(20)23/h3,5-6,14-15,18-19,24H,4,7-13H2,1-2H3/t14?,15?,18-,19-/m0/s1
InChIKeyCQYZDBWPHUHEEI-BURPLHJFSA-N
XLogP3.16
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 175456724
methyl (2R,3S)-3-(methanesulfonamido)-2-[[4-[2-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidine-1-carboxylate
CID 130310104
N-[(2R,3S)-1-(cyclopropanecarbonyl)-2-[[4-(2,3,6-trifluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310310
N-[(2R,3S)-1-acetyl-2-[[4-(2-fluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310293
methyl 2-[[4-[2-fluoro-6-(trifluoromethyl)phenyl]cyclohex-3-en-1-yl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 178110082
(2R,3S)-3-(methanesulfonamido)-2-[(4-phenylcyclohexyl)oxymethyl]piperidine-1-carboxylic acid
CID 146472089
N-[(2R,3S)-2-[[1-(2-fluorophenyl)piperidin-4-yl]oxymethyl]-1-(2-hydroxyacetyl)piperidin-3-yl]methanesulfonamide
CID 130310275
methyl 2-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)piperidine-1-carboxylate
CID 137469744
N-[(2R,3S)-1-butanoyl-2-[[4-(2,4-difluorophenyl)cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 148985996
methyl (2R,3S)-3-(methanesulfonamido)-2-[[1-(5-methylpyrimidin-2-yl)piperidin-4-yl]oxymethyl]piperidine-1-carboxylate
CID 130310231
N-[(2S,3R)-1-(oxetane-3-carbonyl)-2-[(4-phenylcyclohexyl)oxymethyl]piperidin-3-yl]methanesulfonamide
CID 146472007
N-[(2R,3S)-1-acetyl-2-[[4-[3-(trifluoromethyl)phenyl]cyclohexyl]oxymethyl]piperidin-3-yl]methanesulfonamide
CID 130310251

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The IUPAC name of methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate (CID 130310270) is methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate is COC(=O)N1CCC[C@H](NS(C)(=O)=O)[C@@H]1COC1CCC(c2c(F)cccc2F)CC1.
What is the InChIKey of methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
The InChIKey is CQYZDBWPHUHEEI-BURPLHJFSA-N. The full InChI is InChI=1S/C21H30F2N2O5S/c1-29-21(26)25-12-4-7-18(24-31(2,27)28)19(25)13-30-15-10-8-14(9-11-15)20-16(22)5-3-6-17(20)23/h3,5-6,14-15,18-19,24H,4,7-13H2,1-2H3/t14?,15?,18-,19-/m0/s1.
What are the key properties of methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate?
methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate has a molecular weight of 460.54 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3S)-2-[[4-(2,6-difluorophenyl)cyclohexyl]oxymethyl]-3-(methanesulfonamido)piperidine-1-carboxylate is sourced from PubChem (CID 130310270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).