methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate

C11H18F3NO4S — CID 83058935

IUPACmethyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-19-10(16)9-5-2-3-7-15(9)20(17,18)8-4-6-11(12,13)14/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyYPNOBLYHHRCVNA-SECBINFHSA-N
MW317.33 g/mol
LogP1.69
Rot. Bonds5

About methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate

methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate (PubChem CID 83058935) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
PubChem CID83058935
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Namemethyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCCN1S(=O)(=O)CCCC(F)(F)F
InChIInChI=1S/C11H18F3NO4S/c1-19-10(16)9-5-2-3-7-15(9)20(17,18)8-4-6-11(12,13)14/h9H,2-8H2,1H3/t9-/m1/s1
InChIKeyYPNOBLYHHRCVNA-SECBINFHSA-N
XLogP1.69
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
4-(2-methoxycarbonylpiperidin-1-yl)sulfonylbutanoic acid
CID 54876199
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
CID 79830883
N-methyl-2-[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]ethanamine
CID 83059722
1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carbaldehyde
CID 83058257
N-[[1-(4,4,4-trifluorobutylsulfonyl)piperidin-2-yl]methyl]propan-1-amine
CID 83047909
methyl 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025
methyl 1-(2-ethoxy-2-oxoethyl)sulfonylpiperidine-2-carboxylate
CID 78953815
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606
methyl 4-methyl-1-(4,4,4-trifluorobutylsulfonyl)pyrrolidine-3-carboxylate
CID 83058106

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate (CID 83058935) is methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate is COC(=O)[C@H]1CCCCN1S(=O)(=O)CCCC(F)(F)F.
What is the InChIKey of methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate?
The InChIKey is YPNOBLYHHRCVNA-SECBINFHSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-19-10(16)9-5-2-3-7-15(9)20(17,18)8-4-6-11(12,13)14/h9H,2-8H2,1H3/t9-/m1/s1.
What are the key properties of methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate?
methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 1.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(4,4,4-trifluorobutylsulfonyl)piperidine-2-carboxylate is sourced from PubChem (CID 83058935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).