methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

C30H40BF3N4O4 — CID 145056836

IUPACmethyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H40BF3N4O4/c1-6-24(22-16-15-21(23(18-22)30(32,33)34)14-13-20-10-7-8-11-20)36-26(40-5)25-12-9-17-38(25)27(31-41-19-35)37-28(39)42-29(2,3)4/h6,15-16,18,20,25H,7-14,17H2,1-5H3,(H,37,39)/b24-6-,36-26-
InChIKeyQBDRDQLZQBOSHX-GVZWFOHTSA-N
MW588.48 g/mol
LogP6.43
Rot. Bonds9

About methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate

methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 145056836) has the molecular formula C30H40BF3N4O4 and a molecular weight of 588.48 g/mol. Its IUPAC name is methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
PubChem CID145056836
Molecular FormulaC30H40BF3N4O4
Molecular Weight588.48 g/mol
Exact Mass588.31
IUPAC Namemethyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
SMILESC/C=C(\N=C(/OC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1
InChIInChI=1S/C30H40BF3N4O4/c1-6-24(22-16-15-21(23(18-22)30(32,33)34)14-13-20-10-7-8-11-20)36-26(40-5)25-12-9-17-38(25)27(31-41-19-35)37-28(39)42-29(2,3)4/h6,15-16,18,20,25H,7-14,17H2,1-5H3,(H,37,39)/b24-6-,36-26-
InChIKeyQBDRDQLZQBOSHX-GVZWFOHTSA-N
XLogP6.43
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.48
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
methyl 1-carbamimidoyl-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 131981266
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
methyl N-[(Z)-1-[4-(2-cyclopropylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]-1-[(2-methylpropan-2-yl)oxycarbonylcarbamothioyl]pyrrolidine-2-carboximidate
CID 145056582
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
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-(cyclohexen-1-yl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate
CID 145378505

Frequently Asked Questions

What is the IUPAC name of methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of 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) is methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is C/C=C(\N=C(/OC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCC2CCCC2)c(C(F)(F)F)c1.
What is the InChIKey of methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is QBDRDQLZQBOSHX-GVZWFOHTSA-N. The full InChI is InChI=1S/C30H40BF3N4O4/c1-6-24(22-16-15-21(23(18-22)30(32,33)34)14-13-20-10-7-8-11-20)36-26(40-5)25-12-9-17-38(25)27(31-41-19-35)37-28(39)42-29(2,3)4/h6,15-16,18,20,25H,7-14,17H2,1-5H3,(H,37,39)/b24-6-,36-26-.
What are the key properties of methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 588.48 g/mol, XLogP of 6.43, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-(2-cyclopentylethyl)-3-(trifluoromethyl)phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 145056836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).