ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate

C18H27NO4S — CID 2956999

IUPACethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H27NO4S/c1-5-23-17(20)14-7-6-12-19(13-14)24(21,22)16-10-8-15(9-11-16)18(2,3)4/h8-11,14H,5-7,12-13H2,1-4H3
InChIKeyAFWXPJXHTRBOAV-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.95
Rot. Bonds4

About ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate

ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate (PubChem CID 2956999) has the molecular formula C18H27NO4S and a molecular weight of 353.48 g/mol. Its IUPAC name is ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate
PubChem CID2956999
Molecular FormulaC18H27NO4S
Molecular Weight353.48 g/mol
Exact Mass353.17
IUPAC Nameethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1
InChIInChI=1S/C18H27NO4S/c1-5-23-17(20)14-7-6-12-19(13-14)24(21,22)16-10-8-15(9-11-16)18(2,3)4/h8-11,14H,5-7,12-13H2,1-4H3
InChIKeyAFWXPJXHTRBOAV-UHFFFAOYSA-N
XLogP2.95
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate?
The IUPAC name of ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate (CID 2956999) is ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate is CCOC(=O)C1CCCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)C1.
What is the InChIKey of ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate?
The InChIKey is AFWXPJXHTRBOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO4S/c1-5-23-17(20)14-7-6-12-19(13-14)24(21,22)16-10-8-15(9-11-16)18(2,3)4/h8-11,14H,5-7,12-13H2,1-4H3.
What are the key properties of ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate?
ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate has a molecular weight of 353.48 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4-tert-butylphenyl)sulfonylpiperidine-3-carboxylate is sourced from PubChem (CID 2956999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).