tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate

C30H45F3N4O5S — CID 70829073

IUPACtert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-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(CCCCCCC(F)(F)F)NC2=O
InChIInChI=1S/C30H45F3N4O5S/c1-21-19-23(36(6)27(39)42-28(3,4)5)20-22(2)24(21)12-18-43(40,41)37-16-14-29(15-17-37)26(38)34-25(35-29)11-9-7-8-10-13-30(31,32)33/h19-20H,7-18H2,1-6H3,(H,34,35,38)
InChIKeyMOUNLPGQYPGMSJ-UHFFFAOYSA-N
MW630.77 g/mol
LogP5.81
Rot. Bonds11

About tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-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-(7,7,7-trifluoroheptyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (PubChem CID 70829073) has the molecular formula C30H45F3N4O5S and a molecular weight of 630.77 g/mol. Its IUPAC name is tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-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-(7,7,7-trifluoroheptyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate
PubChem CID70829073
Molecular FormulaC30H45F3N4O5S
Molecular Weight630.77 g/mol
Exact Mass630.31
IUPAC Nametert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-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(CCCCCCC(F)(F)F)NC2=O
InChIInChI=1S/C30H45F3N4O5S/c1-21-19-23(36(6)27(39)42-28(3,4)5)20-22(2)24(21)12-18-43(40,41)37-16-14-29(15-17-37)26(38)34-25(35-29)11-9-7-8-10-13-30(31,32)33/h19-20H,7-18H2,1-6H3,(H,34,35,38)
InChIKeyMOUNLPGQYPGMSJ-UHFFFAOYSA-N
XLogP5.81
TPSA108.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.77
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-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-(7,7,7-trifluoroheptyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate (CID 70829073) is tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-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-(7,7,7-trifluoroheptyl)-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-(7,7,7-trifluoroheptyl)-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(CCCCCCC(F)(F)F)NC2=O.
What is the InChIKey of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate?
The InChIKey is MOUNLPGQYPGMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45F3N4O5S/c1-21-19-23(36(6)27(39)42-28(3,4)5)20-22(2)24(21)12-18-43(40,41)37-16-14-29(15-17-37)26(38)34-25(35-29)11-9-7-8-10-13-30(31,32)33/h19-20H,7-18H2,1-6H3,(H,34,35,38).
What are the key properties of tert-butyl N-[3,5-dimethyl-4-[2-[[4-oxo-2-(7,7,7-trifluoroheptyl)-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-(7,7,7-trifluoroheptyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate has a molecular weight of 630.77 g/mol, XLogP of 5.81, 11 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-(7,7,7-trifluoroheptyl)-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-N-methylcarbamate is sourced from PubChem (CID 70829073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).