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

C32H35BF6N4O4 — CID 145056500

About 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

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 (PubChem CID 145056500) has the molecular formula C32H35BF6N4O4 and a molecular weight of 664.46 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145056500
• Molecular Formula: C32H35BF6N4O4
• Molecular Weight: 664.46 g/mol
• Exact Mass: 664.27
• IUPAC Name: 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
• SMILES: C/C=C(\N=C(/OC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1
• InChI: InChI=1S/C32H35BF6N4O4/c1-6-25(41-27(45-5)26-8-7-17-43(26)28(33-46-19-40)42-29(44)47-30(2,3)4)22-14-13-21(24(18-22)32(37,38)39)12-9-20-10-15-23(16-11-20)31(34,35)36/h6,10-11,13-16,18,26H,7-9,12,17H2,1-5H3,(H,42,44)/b25-6-,41-27-
• InChIKey: RLAVHXQAGFUULY-FFKOIFBRSA-N
• XLogP: 7.11
• TPSA: 96.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.46
LogP ≤ 5	7.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C/C=C(\N=C(/OC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(C(F)(F)F)cc2)c(C(F)(F)F)c1.

What is the InChIKey of 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?

The InChIKey is RLAVHXQAGFUULY-FFKOIFBRSA-N. The full InChI is InChI=1S/C32H35BF6N4O4/c1-6-25(41-27(45-5)26-8-7-17-43(26)28(33-46-19-40)42-29(44)47-30(2,3)4)22-14-13-21(24(18-22)32(37,38)39)12-9-20-10-15-23(16-11-20)31(34,35)36/h6,10-11,13-16,18,26H,7-9,12,17H2,1-5H3,(H,42,44)/b25-6-,41-27-.

What are the key properties of 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?

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 has a molecular weight of 664.46 g/mol, XLogP of 7.11, 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-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 145056500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).