tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

C29H36F5NO5S — CID 58623212

IUPACtert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H36F5NO5S/c1-26(2,3)40-25(36)27(15-17-35(18-16-27)19-20-39-4)41(37,38)24-11-9-23(10-12-24)22-7-5-21(6-8-22)13-14-28(30,31)29(32,33)34/h5-12H,13-20H2,1-4H3
InChIKeyBOLIUXOPCGJORP-UHFFFAOYSA-N
MW605.67 g/mol
LogP6.08
Rot. Bonds10

About tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate

tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (PubChem CID 58623212) has the molecular formula C29H36F5NO5S and a molecular weight of 605.67 g/mol. Its IUPAC name is tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
PubChem CID58623212
Molecular FormulaC29H36F5NO5S
Molecular Weight605.67 g/mol
Exact Mass605.22
IUPAC Nametert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate
SMILESCOCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CC1
InChIInChI=1S/C29H36F5NO5S/c1-26(2,3)40-25(36)27(15-17-35(18-16-27)19-20-39-4)41(37,38)24-11-9-23(10-12-24)22-7-5-21(6-8-22)13-14-28(30,31)29(32,33)34/h5-12H,13-20H2,1-4H3
InChIKeyBOLIUXOPCGJORP-UHFFFAOYSA-N
XLogP6.08
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.67
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The IUPAC name of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate (CID 58623212) is tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate.
What is the SMILES notation for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The canonical SMILES for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is COCCN1CCC(C(=O)OC(C)(C)C)(S(=O)(=O)c2ccc(-c3ccc(CCC(F)(F)C(F)(F)F)cc3)cc2)CC1.
What is the InChIKey of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
The InChIKey is BOLIUXOPCGJORP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36F5NO5S/c1-26(2,3)40-25(36)27(15-17-35(18-16-27)19-20-39-4)41(37,38)24-11-9-23(10-12-24)22-7-5-21(6-8-22)13-14-28(30,31)29(32,33)34/h5-12H,13-20H2,1-4H3.
What are the key properties of tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate?
tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate has a molecular weight of 605.67 g/mol, XLogP of 6.08, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-(2-methoxyethyl)-4-[4-[4-(3,3,4,4,4-pentafluorobutyl)phenyl]phenyl]sulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 58623212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).