tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane

C37H56BF3N4O3 — CID 145056680

IUPACtert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
SMILESCC.CC/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C35H50BF3N4O3.C2H6/c1-7-13-29(27-20-19-26(28(22-27)35(37,38)39)18-17-25-14-10-9-11-15-25)41-31(24(3)8-2)30-16-12-21-43(30)32(36-45-23-40)42-33(44)46-34(4,5)6;1-2/h13,19-20,22,24-25,30H,7-12,14-18,21H2,1-6H3,(H,42,44);1-2H3/b29-13-,41-31-;
InChIKeyVVVQSPCTHBFIEM-UTRAEZNYSA-N
MW672.69 g/mol
LogP9.68
Rot. Bonds12

About tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane

tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane (PubChem CID 145056680) has the molecular formula C37H56BF3N4O3 and a molecular weight of 672.69 g/mol. Its IUPAC name is tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane.

Molecular Properties

Compound Nametert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
PubChem CID145056680
Molecular FormulaC37H56BF3N4O3
Molecular Weight672.69 g/mol
Exact Mass672.44
IUPAC Nametert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
SMILESCC.CC/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C35H50BF3N4O3.C2H6/c1-7-13-29(27-20-19-26(28(22-27)35(37,38)39)18-17-25-14-10-9-11-15-25)41-31(24(3)8-2)30-16-12-21-43(30)32(36-45-23-40)42-33(44)46-34(4,5)6;1-2/h13,19-20,22,24-25,30H,7-12,14-18,21H2,1-6H3,(H,42,44);1-2H3/b29-13-,41-31-;
InChIKeyVVVQSPCTHBFIEM-UTRAEZNYSA-N
XLogP9.68
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.69
LogP ≤ 59.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane with MolForge

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Related Compounds

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-[2-[6-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methylidene]carbamate
CID 131981254
tert-butyl N-[[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 131981340
methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981349
methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 145056500
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056635
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056752
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056765
tert-butyl N-[cyanatoboranylidene-[2-[6-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]methyl]carbamate
CID 145056772
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[2-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056777
methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 145056836
tert-butyl N-[[2-[6-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,4-dihydropyrimidin-2-yl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate
CID 145056885
methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-[2-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 145378505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?
The IUPAC name of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane (CID 145056680) is tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane.
What is the SMILES notation for tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?
The canonical SMILES for tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane is CC.CC/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCC2CCCCC2)c(C(F)(F)F)c1.
What is the InChIKey of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?
The InChIKey is VVVQSPCTHBFIEM-UTRAEZNYSA-N. The full InChI is InChI=1S/C35H50BF3N4O3.C2H6/c1-7-13-29(27-20-19-26(28(22-27)35(37,38)39)18-17-25-14-10-9-11-15-25)41-31(24(3)8-2)30-16-12-21-43(30)32(36-45-23-40)42-33(44)46-34(4,5)6;1-2/h13,19-20,22,24-25,30H,7-12,14-18,21H2,1-6H3,(H,42,44);1-2H3/b29-13-,41-31-;.
What are the key properties of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?
tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane has a molecular weight of 672.69 g/mol, XLogP of 9.68, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane is sourced from PubChem (CID 145056680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).