tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate

C29H47NO7S — CID 56997272

IUPACtert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate
SMILESCCCCS(=O)(=O)C(CC(=O)OC)Cc1ccccc1OCCCCC1(C(=O)OC(C)(C)C)CCNCC1
InChIInChI=1S/C29H47NO7S/c1-6-7-20-38(33,34)24(22-26(31)35-5)21-23-12-8-9-13-25(23)36-19-11-10-14-29(15-17-30-18-16-29)27(32)37-28(2,3)4/h8-9,12-13,24,30H,6-7,10-11,14-22H2,1-5H3
InChIKeyXNLOBPHFLWDGCK-UHFFFAOYSA-N
MW553.76 g/mol
LogP4.64
Rot. Bonds15

About tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate

tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate (PubChem CID 56997272) has the molecular formula C29H47NO7S and a molecular weight of 553.76 g/mol. Its IUPAC name is tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate
PubChem CID56997272
Molecular FormulaC29H47NO7S
Molecular Weight553.76 g/mol
Exact Mass553.31
IUPAC Nametert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate
SMILESCCCCS(=O)(=O)C(CC(=O)OC)Cc1ccccc1OCCCCC1(C(=O)OC(C)(C)C)CCNCC1
InChIInChI=1S/C29H47NO7S/c1-6-7-20-38(33,34)24(22-26(31)35-5)21-23-12-8-9-13-25(23)36-19-11-10-14-29(15-17-30-18-16-29)27(32)37-28(2,3)4/h8-9,12-13,24,30H,6-7,10-11,14-22H2,1-5H3
InChIKeyXNLOBPHFLWDGCK-UHFFFAOYSA-N
XLogP4.64
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.76
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate?
The IUPAC name of tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate (CID 56997272) is tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate is CCCCS(=O)(=O)C(CC(=O)OC)Cc1ccccc1OCCCCC1(C(=O)OC(C)(C)C)CCNCC1.
What is the InChIKey of tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate?
The InChIKey is XNLOBPHFLWDGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47NO7S/c1-6-7-20-38(33,34)24(22-26(31)35-5)21-23-12-8-9-13-25(23)36-19-11-10-14-29(15-17-30-18-16-29)27(32)37-28(2,3)4/h8-9,12-13,24,30H,6-7,10-11,14-22H2,1-5H3.
What are the key properties of tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate?
tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate has a molecular weight of 553.76 g/mol, XLogP of 4.64, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[2-(2-butylsulfonyl-4-methoxy-4-oxobutyl)phenoxy]butyl]piperidine-4-carboxylate is sourced from PubChem (CID 56997272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).