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

C11H18F3NO4S — CID 82901665

IUPACmethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO4S/c1-19-10(16)9-3-6-15(7-4-9)20(17,18)8-2-5-11(12,13)14/h9H,2-8H2,1H3
InChIKeyRBTSRYOLBRLVEE-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.54
Rot. Bonds5

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

methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate (PubChem CID 82901665) has the molecular formula C11H18F3NO4S and a molecular weight of 317.33 g/mol. Its IUPAC name is methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
PubChem CID82901665
Molecular FormulaC11H18F3NO4S
Molecular Weight317.33 g/mol
Exact Mass317.09
IUPAC Namemethyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1
InChIInChI=1S/C11H18F3NO4S/c1-19-10(16)9-3-6-15(7-4-9)20(17,18)8-2-5-11(12,13)14/h9H,2-8H2,1H3
InChIKeyRBTSRYOLBRLVEE-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate (CID 82901665) is methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate is COC(=O)C1CCN(S(=O)(=O)CCCC(F)(F)F)CC1.
What is the InChIKey of methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate?
The InChIKey is RBTSRYOLBRLVEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3NO4S/c1-19-10(16)9-3-6-15(7-4-9)20(17,18)8-2-5-11(12,13)14/h9H,2-8H2,1H3.
What are the key properties of methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate?
methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate has a molecular weight of 317.33 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,4,4-trifluorobutylsulfonyl)piperidine-4-carboxylate is sourced from PubChem (CID 82901665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).