ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate

C13H19F3N2O4S — CID 46836150

IUPACethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O4S/c1-2-22-12(19)18-6-3-10(4-7-18)11(9-17)23(20,21)8-5-13(14,15)16/h10-11H,2-8H2,1H3
InChIKeyLDQSFIBMHSGNOX-UHFFFAOYSA-N
MW356.37 g/mol
LogP2.11
Rot. Bonds5

About ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate

ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate (PubChem CID 46836150) has the molecular formula C13H19F3N2O4S and a molecular weight of 356.37 g/mol. Its IUPAC name is ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate
PubChem CID46836150
Molecular FormulaC13H19F3N2O4S
Molecular Weight356.37 g/mol
Exact Mass356.10
IUPAC Nameethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C13H19F3N2O4S/c1-2-22-12(19)18-6-3-10(4-7-18)11(9-17)23(20,21)8-5-13(14,15)16/h10-11H,2-8H2,1H3
InChIKeyLDQSFIBMHSGNOX-UHFFFAOYSA-N
XLogP2.11
TPSA87.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate (CID 46836150) is ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(C(C#N)S(=O)(=O)CCC(F)(F)F)CC1.
What is the InChIKey of ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate?
The InChIKey is LDQSFIBMHSGNOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O4S/c1-2-22-12(19)18-6-3-10(4-7-18)11(9-17)23(20,21)8-5-13(14,15)16/h10-11H,2-8H2,1H3.
What are the key properties of ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate?
ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate has a molecular weight of 356.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 46836150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).