ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate

C25H41NO4S — CID 59546376

IUPACethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H41NO4S/c1-5-30-24(27)22-16-18-26(19-17-22)23-14-12-21(13-15-23)11-9-7-6-8-10-20-31(28,29)25(2,3)4/h12-15,22H,5-11,16-20H2,1-4H3
InChIKeyGNOYBGNLUQEMJF-UHFFFAOYSA-N
MW451.67 g/mol
LogP5.17
Rot. Bonds11

About ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate

ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate (PubChem CID 59546376) has the molecular formula C25H41NO4S and a molecular weight of 451.67 g/mol. Its IUPAC name is ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate
PubChem CID59546376
Molecular FormulaC25H41NO4S
Molecular Weight451.67 g/mol
Exact Mass451.28
IUPAC Nameethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CC1
InChIInChI=1S/C25H41NO4S/c1-5-30-24(27)22-16-18-26(19-17-22)23-14-12-21(13-15-23)11-9-7-6-8-10-20-31(28,29)25(2,3)4/h12-15,22H,5-11,16-20H2,1-4H3
InChIKeyGNOYBGNLUQEMJF-UHFFFAOYSA-N
XLogP5.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate (CID 59546376) is ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2ccc(CCCCCCCS(=O)(=O)C(C)(C)C)cc2)CC1.
What is the InChIKey of ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate?
The InChIKey is GNOYBGNLUQEMJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41NO4S/c1-5-30-24(27)22-16-18-26(19-17-22)23-14-12-21(13-15-23)11-9-7-6-8-10-20-31(28,29)25(2,3)4/h12-15,22H,5-11,16-20H2,1-4H3.
What are the key properties of ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate?
ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate has a molecular weight of 451.67 g/mol, XLogP of 5.17, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-(7-tert-butylsulfonylheptyl)phenyl]piperidine-4-carboxylate is sourced from PubChem (CID 59546376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).