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

C35H41BF6N4O3 — CID 145056753

About 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

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 (PubChem CID 145056753) has the molecular formula C35H41BF6N4O3 and a molecular weight of 690.54 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 145056753
• Molecular Formula: C35H41BF6N4O3
• Molecular Weight: 690.54 g/mol
• Exact Mass: 690.32
• IUPAC Name: 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
• SMILES: C/C=C(\N=C(\C(C)CC)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/C35H41BF6N4O3/c1-7-22(3)30(29-10-9-19-46(29)31(36-48-21-43)45-32(47)49-33(4,5)6)44-28(8-2)25-16-15-24(27(20-25)35(40,41)42)14-11-23-12-17-26(18-13-23)34(37,38)39/h8,12-13,15-18,20,22,29H,7,9-11,14,19H2,1-6H3,(H,45,47)/b28-8-,44-30-
• InChIKey: HMEKEOCCSYBNJR-YSTTZGIPSA-N
• XLogP: 8.55
• TPSA: 86.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.54
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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 (CID 145056753) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C/C=C(\N=C(\C(C)CC)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 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?

The InChIKey is HMEKEOCCSYBNJR-YSTTZGIPSA-N. The full InChI is InChI=1S/C35H41BF6N4O3/c1-7-22(3)30(29-10-9-19-46(29)31(36-48-21-43)45-32(47)49-33(4,5)6)44-28(8-2)25-16-15-24(27(20-25)35(40,41)42)14-11-23-12-17-26(18-13-23)34(37,38)39/h8,12-13,15-18,20,22,29H,7,9-11,14,19H2,1-6H3,(H,45,47)/b28-8-,44-30-.

What are the key properties of 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?

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 has a molecular weight of 690.54 g/mol, XLogP of 8.55, 11 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-[3-(trifluoromethyl)-4-[2-[4-(trifluoromethyl)phenyl]ethyl]phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate is sourced from PubChem (CID 145056753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).