tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate

C24H22F3NO4 — CID 134958309

IUPACtert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@]23CCOC(=O)[C@]2(c2ccc(C(F)(F)F)cc2)[C@@H]13
InChIInChI=1S/C24H22F3NO4/c1-21(2,3)32-20(30)28-17-7-5-4-6-16(17)22-12-13-31-19(29)23(22,18(22)28)14-8-10-15(11-9-14)24(25,26)27/h4-11,18H,12-13H2,1-3H3/t18-,22+,23-/m0/s1
InChIKeyMJRVAFLXCBPJFS-NMNUPHIUSA-N
MW445.44 g/mol
LogP4.97
Rot. Bonds1

About tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate

tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate (PubChem CID 134958309) has the molecular formula C24H22F3NO4 and a molecular weight of 445.44 g/mol. Its IUPAC name is tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate
PubChem CID134958309
Molecular FormulaC24H22F3NO4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Nametert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate
SMILESCC(C)(C)OC(=O)N1c2ccccc2[C@@]23CCOC(=O)[C@]2(c2ccc(C(F)(F)F)cc2)[C@@H]13
InChIInChI=1S/C24H22F3NO4/c1-21(2,3)32-20(30)28-17-7-5-4-6-16(17)22-12-13-31-19(29)23(22,18(22)28)14-8-10-15(11-9-14)24(25,26)27/h4-11,18H,12-13H2,1-3H3/t18-,22+,23-/m0/s1
InChIKeyMJRVAFLXCBPJFS-NMNUPHIUSA-N
XLogP4.97
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate?
The IUPAC name of tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate (CID 134958309) is tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate?
The canonical SMILES for tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate is CC(C)(C)OC(=O)N1c2ccccc2[C@@]23CCOC(=O)[C@]2(c2ccc(C(F)(F)F)cc2)[C@@H]13.
What is the InChIKey of tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate?
The InChIKey is MJRVAFLXCBPJFS-NMNUPHIUSA-N. The full InChI is InChI=1S/C24H22F3NO4/c1-21(2,3)32-20(30)28-17-7-5-4-6-16(17)22-12-13-31-19(29)23(22,18(22)28)14-8-10-15(11-9-14)24(25,26)27/h4-11,18H,12-13H2,1-3H3/t18-,22+,23-/m0/s1.
What are the key properties of tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate?
tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate has a molecular weight of 445.44 g/mol, XLogP of 4.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,9S,10S)-11-oxo-10-[4-(trifluoromethyl)phenyl]-12-oxa-8-azatetracyclo[7.5.0.01,10.02,7]tetradeca-2,4,6-triene-8-carboxylate is sourced from PubChem (CID 134958309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).