phenyl 1-ethylsulfonylpiperidine-4-carboxylate

C14H19NO4S — CID 6472430

IUPACphenyl 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c1-2-20(17,18)15-10-8-12(9-11-15)14(16)19-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
InChIKeyRAJAZTIGCXODPZ-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.65
Rot. Bonds4

About phenyl 1-ethylsulfonylpiperidine-4-carboxylate

phenyl 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 6472430) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is phenyl 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namephenyl 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID6472430
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namephenyl 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2)CC1
InChIInChI=1S/C14H19NO4S/c1-2-20(17,18)15-10-8-12(9-11-15)14(16)19-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3
InChIKeyRAJAZTIGCXODPZ-UHFFFAOYSA-N
XLogP1.65
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of phenyl 1-ethylsulfonylpiperidine-4-carboxylate (CID 6472430) is phenyl 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for phenyl 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for phenyl 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2)CC1.
What is the InChIKey of phenyl 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is RAJAZTIGCXODPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-2-20(17,18)15-10-8-12(9-11-15)14(16)19-13-6-4-3-5-7-13/h3-7,12H,2,8-11H2,1H3.
What are the key properties of phenyl 1-ethylsulfonylpiperidine-4-carboxylate?
phenyl 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 6472430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).