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

C39H54BF3N4O3 — CID 145056777

IUPACtert-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
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C37H48BF3N4O3.C2H6/c1-8-12-26-14-16-27(17-15-26)18-19-28-20-21-29(23-30(28)37(39,40)41)31(10-3)43-33(25(4)9-2)32-13-11-22-45(32)34(38-47-24-42)44-35(46)48-36(5,6)7;1-2/h10,14-17,20-21,23,25,32H,8-9,11-13,18-19,22H2,1-7H3,(H,44,46);1-2H3/b31-10-,43-33-;
InChIKeyYMDTZJOTMUTLDR-RSHYEHCWSA-N
MW694.69 g/mol
LogP9.51
Rot. Bonds13

About 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

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 (PubChem CID 145056777) has the molecular formula C39H54BF3N4O3 and a molecular weight of 694.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID145056777
Molecular FormulaC39H54BF3N4O3
Molecular Weight694.69 g/mol
Exact Mass694.42
IUPAC Nametert-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
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1.CC
InChIInChI=1S/C37H48BF3N4O3.C2H6/c1-8-12-26-14-16-27(17-15-26)18-19-28-20-21-29(23-30(28)37(39,40)41)31(10-3)43-33(25(4)9-2)32-13-11-22-45(32)34(38-47-24-42)44-35(46)48-36(5,6)7;1-2/h10,14-17,20-21,23,25,32H,8-9,11-13,18-19,22H2,1-7H3,(H,44,46);1-2H3/b31-10-,43-33-;
InChIKeyYMDTZJOTMUTLDR-RSHYEHCWSA-N
XLogP9.51
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.69
LogP ≤ 59.51
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'}

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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
methyl 1-[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-N-[(Z)-1-[4-[2-(4-tert-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981255
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-[4-(2-cyclohexylethyl)-3-(trifluoromethyl)phenyl]but-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
CID 145056680
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(CCC)cc2)c(C(F)(F)F)c1.CC.
What is the InChIKey of 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?
The InChIKey is YMDTZJOTMUTLDR-RSHYEHCWSA-N. The full InChI is InChI=1S/C37H48BF3N4O3.C2H6/c1-8-12-26-14-16-27(17-15-26)18-19-28-20-21-29(23-30(28)37(39,40)41)31(10-3)43-33(25(4)9-2)32-13-11-22-45(32)34(38-47-24-42)44-35(46)48-36(5,6)7;1-2/h10,14-17,20-21,23,25,32H,8-9,11-13,18-19,22H2,1-7H3,(H,44,46);1-2H3/b31-10-,43-33-;.
What are the key properties of 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?
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 has a molecular weight of 694.69 g/mol, XLogP of 9.51, 13 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-(4-propylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane is sourced from PubChem (CID 145056777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).