tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate

C29H32F3NO5 — CID 177209309

IUPACtert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate
SMILESCc1ccc(OC(F)(F)F)c(C2=CC3(C(=O)OC(C)(C)C)CCC2(NC(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C29H32F3NO5/c1-19-10-11-23(37-29(30,31)32)21(16-19)22-17-27(24(34)38-26(2,3)4)12-14-28(22,15-13-27)33-25(35)36-18-20-8-6-5-7-9-20/h5-11,16-17H,12-15,18H2,1-4H3,(H,33,35)
InChIKeyJRPRPGSZXZUHDO-UHFFFAOYSA-N
MW531.57 g/mol
LogP6.86
Rot. Bonds6

About tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate

tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate (PubChem CID 177209309) has the molecular formula C29H32F3NO5 and a molecular weight of 531.57 g/mol. Its IUPAC name is tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate
PubChem CID177209309
Molecular FormulaC29H32F3NO5
Molecular Weight531.57 g/mol
Exact Mass531.22
IUPAC Nametert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate
SMILESCc1ccc(OC(F)(F)F)c(C2=CC3(C(=O)OC(C)(C)C)CCC2(NC(=O)OCc2ccccc2)CC3)c1
InChIInChI=1S/C29H32F3NO5/c1-19-10-11-23(37-29(30,31)32)21(16-19)22-17-27(24(34)38-26(2,3)4)12-14-28(22,15-13-27)33-25(35)36-18-20-8-6-5-7-9-20/h5-11,16-17H,12-15,18H2,1-4H3,(H,33,35)
InChIKeyJRPRPGSZXZUHDO-UHFFFAOYSA-N
XLogP6.86
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[(6-bromo-2-chloro-3-methylquinoline-4-carbonyl)amino]-3-[2-(trifluoromethoxy)phenyl]bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 176682530
tert-butyl (3E)-3-hydrazinylidene-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]octane-1-carboxylate
CID 177209320
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
benzyl N-[1-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]cyclopropyl]carbamate
CID 90280235
benzyl N-(1,6-dimethyl-2,3-dihydroinden-1-yl)carbamate
CID 145156063
tert-butyl 3-[1-(phenylmethoxycarbonylamino)cyclopentyl]propanoate
CID 67428133
benzyl N-[1-(4-fluorophenyl)cyclopropyl]carbamate
CID 53216887
4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoic acid
CID 165466082
benzyl N-[2-[5-[1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]furan-2-yl]propan-2-yl]carbamate
CID 58430940
benzyl N-(4-methylphenyl)sulfanylcarbamate
CID 176654610
tert-butyl 4-amino-3-(2-ethylphenyl)bicyclo[2.2.2]oct-2-ene-1-carboxylate
CID 176682640
ethyl 2,3,5-trifluoro-4-[1-(phenylmethoxycarbonylamino)cyclopropyl]benzoate
CID 10363157

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The IUPAC name of tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate (CID 177209309) is tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The canonical SMILES for tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate is Cc1ccc(OC(F)(F)F)c(C2=CC3(C(=O)OC(C)(C)C)CCC2(NC(=O)OCc2ccccc2)CC3)c1.
What is the InChIKey of tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate?
The InChIKey is JRPRPGSZXZUHDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3NO5/c1-19-10-11-23(37-29(30,31)32)21(16-19)22-17-27(24(34)38-26(2,3)4)12-14-28(22,15-13-27)33-25(35)36-18-20-8-6-5-7-9-20/h5-11,16-17H,12-15,18H2,1-4H3,(H,33,35).
What are the key properties of tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate?
tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate has a molecular weight of 531.57 g/mol, XLogP of 6.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[5-methyl-2-(trifluoromethoxy)phenyl]-4-(phenylmethoxycarbonylamino)bicyclo[2.2.2]oct-2-ene-1-carboxylate is sourced from PubChem (CID 177209309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).