tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane

C38H56BF3N4O4 — CID 145056568

IUPACtert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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(OC/C=C(\C)CCC=C(C)C)c(C(F)(F)F)c1.CC
InChIInChI=1S/C36H50BF3N4O4.C2H6/c1-10-26(6)32(30-16-13-20-44(30)33(37-47-23-41)43-34(45)48-35(7,8)9)42-29(11-2)27-17-18-31(28(22-27)36(38,39)40)46-21-19-25(5)15-12-14-24(3)4;1-2/h11,14,17-19,22,26,30H,10,12-13,15-16,20-21H2,1-9H3,(H,43,45);1-2H3/b25-19+,29-11-,42-32-;
InChIKeyOUCKRRRGZRPWQL-SVMCQQPMSA-N
MW700.70 g/mol
LogP9.84
Rot. Bonds14

About tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane (PubChem CID 145056568) has the molecular formula C38H56BF3N4O4 and a molecular weight of 700.70 g/mol. Its IUPAC name is tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane
PubChem CID145056568
Molecular FormulaC38H56BF3N4O4
Molecular Weight700.70 g/mol
Exact Mass700.43
IUPAC Nametert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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(OC/C=C(\C)CCC=C(C)C)c(C(F)(F)F)c1.CC
InChIInChI=1S/C36H50BF3N4O4.C2H6/c1-10-26(6)32(30-16-13-20-44(30)33(37-47-23-41)43-34(45)48-35(7,8)9)42-29(11-2)27-17-18-31(28(22-27)36(38,39)40)46-21-19-25(5)15-12-14-24(3)4;1-2/h11,14,17-19,22,26,30H,10,12-13,15-16,20-21H2,1-9H3,(H,43,45);1-2H3/b25-19+,29-11-,42-32-;
InChIKeyOUCKRRRGZRPWQL-SVMCQQPMSA-N
XLogP9.84
TPSA96.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.70
LogP ≤ 59.84
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': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane (CID 145056568) is tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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(OC/C=C(\C)CCC=C(C)C)c(C(F)(F)F)c1.CC.
What is the InChIKey of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane?
The InChIKey is OUCKRRRGZRPWQL-SVMCQQPMSA-N. The full InChI is InChI=1S/C36H50BF3N4O4.C2H6/c1-10-26(6)32(30-16-13-20-44(30)33(37-47-23-41)43-34(45)48-35(7,8)9)42-29(11-2)27-17-18-31(28(22-27)36(38,39)40)46-21-19-25(5)15-12-14-24(3)4;1-2/h11,14,17-19,22,26,30H,10,12-13,15-16,20-21H2,1-9H3,(H,43,45);1-2H3/b25-19+,29-11-,42-32-;.
What are the key properties of tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-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-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane has a molecular weight of 700.70 g/mol, XLogP of 9.84, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-[C-butan-2-yl-N-[(Z)-1-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate;ethane is sourced from PubChem (CID 145056568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).