methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

C16H21F3N2O4S — CID 137460828

IUPACmethyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O4S/c1-25-15(22)21-8-4-7-13(20-26(2,23)24)14(21)10-11-5-3-6-12(9-11)16(17,18)19/h3,5-6,9,13-14,20H,4,7-8,10H2,1-2H3/t13-,14-/m1/s1
InChIKeyWJYCGWNGJGSOPE-ZIAGYGMSSA-N
MW394.42 g/mol
LogP2.40
Rot. Bonds4

About methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate

methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (PubChem CID 137460828) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 g/mol. Its IUPAC name is methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
PubChem CID137460828
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Namemethyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
SMILESCOC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H21F3N2O4S/c1-25-15(22)21-8-4-7-13(20-26(2,23)24)14(21)10-11-5-3-6-12(9-11)16(17,18)19/h3,5-6,9,13-14,20H,4,7-8,10H2,1-2H3/t13-,14-/m1/s1
InChIKeyWJYCGWNGJGSOPE-ZIAGYGMSSA-N
XLogP2.40
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 4-(2-phenylethenesulfonamido)piperidine-1-carboxylate
CID 40029227
Methyl 4-({[4-(trifluoromethyl)phenyl]methanesulfonamido}methyl)piperidine-1-carboxylate
CID 71786831
(E)-methyl 4-((2-phenylvinylsulfonamido)methyl)piperidine-1-carboxylate
CID 49684881
Methyl 4-[(2-phenylethanesulfonamido)methyl]piperidine-1-carboxylate
CID 49684885
tert-butyl (3R,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872217
(3S,4S)-tert-butyl 3-amino-4-(3-(trifluoromethyl)phenyl)piperidine-1-carboxylate
CID 39872220
Tert-butyl 3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 43811007
N-[1-[4-[[ethyl-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]amino]methyl]piperidin-1-yl]-3-methylsulfonyl-1-oxopropan-2-yl]methanesulfonamide
CID 54442637
4-[1-(2-Fluoro-phenyl)-2-methanesulfonylamino-ethyl]-piperazine-1-carboxylic acid tert-butyl ester
CID 58786412
tert-butyl N-[2-(methanesulfonamido)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamate
CID 59536733
Tert-butyl-[2-(methanesulfonamido)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 66671628
Tert-butyl-[2-(ethylsulfonylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]carbamic acid
CID 66671924

Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The IUPAC name of methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate (CID 137460828) is methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is COC(=O)N1CCC[C@@H](NS(C)(=O)=O)[C@H]1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
The InChIKey is WJYCGWNGJGSOPE-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H21F3N2O4S/c1-25-15(22)21-8-4-7-13(20-26(2,23)24)14(21)10-11-5-3-6-12(9-11)16(17,18)19/h3,5-6,9,13-14,20H,4,7-8,10H2,1-2H3/t13-,14-/m1/s1.
What are the key properties of methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate?
methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate has a molecular weight of 394.42 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-(methanesulfonamido)-2-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 137460828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).