(2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate

C15H21NO5S — CID 6471741

IUPAC(2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2OC)CC1
InChIInChI=1S/C15H21NO5S/c1-3-22(18,19)16-10-8-12(9-11-16)15(17)21-14-7-5-4-6-13(14)20-2/h4-7,12H,3,8-11H2,1-2H3
InChIKeyOVMCWOVRALNONM-UHFFFAOYSA-N
MW327.40 g/mol
LogP1.66
Rot. Bonds5

About (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate

(2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 6471741) has the molecular formula C15H21NO5S and a molecular weight of 327.40 g/mol. Its IUPAC name is (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Name(2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate
PubChem CID6471741
Molecular FormulaC15H21NO5S
Molecular Weight327.40 g/mol
Exact Mass327.11
IUPAC Name(2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate
SMILESCCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2OC)CC1
InChIInChI=1S/C15H21NO5S/c1-3-22(18,19)16-10-8-12(9-11-16)15(17)21-14-7-5-4-6-13(14)20-2/h4-7,12H,3,8-11H2,1-2H3
InChIKeyOVMCWOVRALNONM-UHFFFAOYSA-N
XLogP1.66
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.40
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate (CID 6471741) is (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate is CCS(=O)(=O)N1CCC(C(=O)Oc2ccccc2OC)CC1.
What is the InChIKey of (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is OVMCWOVRALNONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5S/c1-3-22(18,19)16-10-8-12(9-11-16)15(17)21-14-7-5-4-6-13(14)20-2/h4-7,12H,3,8-11H2,1-2H3.
What are the key properties of (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate?
(2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 327.40 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxyphenyl) 1-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 6471741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).