ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate

C24H35F3N2O9S — CID 87554936

IUPACethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OS(C)(=O)=O)CC1.CCOC(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO4.C9H17NO5S/c1-2-21-14(20)19-9-7-12(8-10-19)22-11-3-5-13(6-4-11)23-15(16,17)18;1-3-14-9(11)10-6-4-8(5-7-10)15-16(2,12)13/h3-6,12H,2,7-10H2,1H3;8H,3-7H2,1-2H3
InChIKeyQPWAAJSEXVELAV-UHFFFAOYSA-N
MW584.61 g/mol
LogP4.17
Rot. Bonds7

About ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate

ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate (PubChem CID 87554936) has the molecular formula C24H35F3N2O9S and a molecular weight of 584.61 g/mol. Its IUPAC name is ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate
PubChem CID87554936
Molecular FormulaC24H35F3N2O9S
Molecular Weight584.61 g/mol
Exact Mass584.20
IUPAC Nameethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OS(C)(=O)=O)CC1.CCOC(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C15H18F3NO4.C9H17NO5S/c1-2-21-14(20)19-9-7-12(8-10-19)22-11-3-5-13(6-4-11)23-15(16,17)18;1-3-14-9(11)10-6-4-8(5-7-10)15-16(2,12)13/h3-6,12H,2,7-10H2,1H3;8H,3-7H2,1-2H3
InChIKeyQPWAAJSEXVELAV-UHFFFAOYSA-N
XLogP4.17
TPSA120.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.61
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate (CID 87554936) is ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate is CCOC(=O)N1CCC(OS(C)(=O)=O)CC1.CCOC(=O)N1CCC(Oc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate?
The InChIKey is QPWAAJSEXVELAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3NO4.C9H17NO5S/c1-2-21-14(20)19-9-7-12(8-10-19)22-11-3-5-13(6-4-11)23-15(16,17)18;1-3-14-9(11)10-6-4-8(5-7-10)15-16(2,12)13/h3-6,12H,2,7-10H2,1H3;8H,3-7H2,1-2H3.
What are the key properties of ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate?
ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate has a molecular weight of 584.61 g/mol, XLogP of 4.17, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethyl 4-[4-(trifluoromethoxy)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 87554936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).