ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate

C9H14F3NO4S — CID 43624273

IUPACethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-2-17-8(14)7-4-3-5-13(6-7)18(15,16)9(10,11)12/h7H,2-6H2,1H3
InChIKeyVSWQVMCTWMHIKV-UHFFFAOYSA-N
MW289.28 g/mol
LogP1.11
Rot. Bonds3

About ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate

ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate (PubChem CID 43624273) has the molecular formula C9H14F3NO4S and a molecular weight of 289.28 g/mol. Its IUPAC name is ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate
PubChem CID43624273
Molecular FormulaC9H14F3NO4S
Molecular Weight289.28 g/mol
Exact Mass289.06
IUPAC Nameethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C9H14F3NO4S/c1-2-17-8(14)7-4-3-5-13(6-7)18(15,16)9(10,11)12/h7H,2-6H2,1H3
InChIKeyVSWQVMCTWMHIKV-UHFFFAOYSA-N
XLogP1.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate (CID 43624273) is ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate?
The InChIKey is VSWQVMCTWMHIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO4S/c1-2-17-8(14)7-4-3-5-13(6-7)18(15,16)9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate?
ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate has a molecular weight of 289.28 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(trifluoromethylsulfonyl)piperidine-3-carboxylate is sourced from PubChem (CID 43624273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).