tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate

C32H47F5N4O5S — CID 89113806

IUPACtert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCC(F)(F)C(F)(F)F)NC2=O
InChIInChI=1S/C32H47F5N4O5S/c1-22-20-24(40(6)28(43)46-29(3,4)5)21-23(2)25(22)13-19-47(44,45)41-17-15-30(16-18-41)27(42)38-26(39-30)12-10-8-7-9-11-14-31(33,34)32(35,36)37/h20-21H,7-19H2,1-6H3,(H,38,39,42)
InChIKeyLELXADYNCIRJRV-UHFFFAOYSA-N
MW694.81 g/mol
LogP6.84
Rot. Bonds13

About tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate

tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (PubChem CID 89113806) has the molecular formula C32H47F5N4O5S and a molecular weight of 694.81 g/mol. Its IUPAC name is tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
PubChem CID89113806
Molecular FormulaC32H47F5N4O5S
Molecular Weight694.81 g/mol
Exact Mass694.32
IUPAC Nametert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
SMILESCc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCC(F)(F)C(F)(F)F)NC2=O
InChIInChI=1S/C32H47F5N4O5S/c1-22-20-24(40(6)28(43)46-29(3,4)5)21-23(2)25(22)13-19-47(44,45)41-17-15-30(16-18-41)27(42)38-26(39-30)12-10-8-7-9-11-14-31(33,34)32(35,36)37/h20-21H,7-19H2,1-6H3,(H,38,39,42)
InChIKeyLELXADYNCIRJRV-UHFFFAOYSA-N
XLogP6.84
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.81
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (CID 89113806) is tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is Cc1cc(N(C)C(=O)OC(C)(C)C)cc(C)c1CCS(=O)(=O)N1CCC2(CC1)N=C(CCCCCCCC(F)(F)C(F)(F)F)NC2=O.
What is the InChIKey of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
The InChIKey is LELXADYNCIRJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F5N4O5S/c1-22-20-24(40(6)28(43)46-29(3,4)5)21-23(2)25(22)13-19-47(44,45)41-17-15-30(16-18-41)27(42)38-26(39-30)12-10-8-7-9-11-14-31(33,34)32(35,36)37/h20-21H,7-19H2,1-6H3,(H,38,39,42).
What are the key properties of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate has a molecular weight of 694.81 g/mol, XLogP of 6.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(8,8,9,9,9-pentafluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 89113806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).