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

C27H34BF3N4O5 — CID 145056512

IUPACmethyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate
SMILESC=CCOc1ccc(C(=C/CC)/N=C(\OC)C2CCCN2/C(=B/OC#N)NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C27H34BF3N4O5/c1-7-10-20(18-12-13-22(38-15-8-2)19(16-18)27(29,30)31)33-23(37-6)21-11-9-14-35(21)24(28-39-17-32)34-25(36)40-26(3,4)5/h8,10,12-13,16,21H,2,7,9,11,14-15H2,1,3-6H3,(H,34,36)/b20-10-,33-23-
InChIKeyUFLAGZVSNFZHHW-YGWZHZAGSA-N
MW562.40 g/mol
LogP5.26
Rot. Bonds10

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

methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate (PubChem CID 145056512) has the molecular formula C27H34BF3N4O5 and a molecular weight of 562.40 g/mol. Its IUPAC name is methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate.

Molecular Properties

Compound Namemethyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate
PubChem CID145056512
Molecular FormulaC27H34BF3N4O5
Molecular Weight562.40 g/mol
Exact Mass562.26
IUPAC Namemethyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate
SMILESC=CCOc1ccc(C(=C/CC)/N=C(\OC)C2CCCN2/C(=B/OC#N)NC(=O)OC(C)(C)C)cc1C(F)(F)F
InChIInChI=1S/C27H34BF3N4O5/c1-7-10-20(18-12-13-22(38-15-8-2)19(16-18)27(29,30)31)33-23(37-6)21-11-9-14-35(21)24(28-39-17-32)34-25(36)40-26(3,4)5/h8,10,12-13,16,21H,2,7,9,11,14-15H2,1,3-6H3,(H,34,36)/b20-10-,33-23-
InChIKeyUFLAGZVSNFZHHW-YGWZHZAGSA-N
XLogP5.26
TPSA105.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.40
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate?
The IUPAC name of methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate (CID 145056512) is methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate.
What is the SMILES notation for methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate?
The canonical SMILES for methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate is C=CCOc1ccc(C(=C/CC)/N=C(\OC)C2CCCN2/C(=B/OC#N)NC(=O)OC(C)(C)C)cc1C(F)(F)F.
What is the InChIKey of methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate?
The InChIKey is UFLAGZVSNFZHHW-YGWZHZAGSA-N. The full InChI is InChI=1S/C27H34BF3N4O5/c1-7-10-20(18-12-13-22(38-15-8-2)19(16-18)27(29,30)31)33-23(37-6)21-11-9-14-35(21)24(28-39-17-32)34-25(36)40-26(3,4)5/h8,10,12-13,16,21H,2,7,9,11,14-15H2,1,3-6H3,(H,34,36)/b20-10-,33-23-.
What are the key properties of methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate?
methyl 1-[cyanatoboranylidene-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-N-[(Z)-1-[4-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate has a molecular weight of 562.40 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 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-prop-2-enoxy-3-(trifluoromethyl)phenyl]but-1-enyl]pyrrolidine-2-carboximidate is sourced from PubChem (CID 145056512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).