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

C38H50BF3N4O3 — CID 145056636

IUPACtert-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
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C38H50BF3N4O3/c1-8-11-13-27-15-17-28(18-16-27)19-20-29-21-22-30(24-31(29)38(40,41)42)32(10-3)44-34(26(4)9-2)33-14-12-23-46(33)35(39-48-25-43)45-36(47)49-37(5,6)7/h10,15-18,21-22,24,26,33H,8-9,11-14,19-20,23H2,1-7H3,(H,45,47)/b32-10-,44-34-
InChIKeyJWQBCRPIUYOBTJ-FSRUYHDLSA-N
MW678.65 g/mol
LogP8.87
Rot. Bonds14

About 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

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 (PubChem CID 145056636) has the molecular formula C38H50BF3N4O3 and a molecular weight of 678.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID145056636
Molecular FormulaC38H50BF3N4O3
Molecular Weight678.65 g/mol
Exact Mass678.39
IUPAC Nametert-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
SMILESC/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1
InChIInChI=1S/C38H50BF3N4O3/c1-8-11-13-27-15-17-28(18-16-27)19-20-29-21-22-30(24-31(29)38(40,41)42)32(10-3)44-34(26(4)9-2)33-14-12-23-46(33)35(39-48-25-43)45-36(47)49-37(5,6)7/h10,15-18,21-22,24,26,33H,8-9,11-14,19-20,23H2,1-7H3,(H,45,47)/b32-10-,44-34-
InChIKeyJWQBCRPIUYOBTJ-FSRUYHDLSA-N
XLogP8.87
TPSA86.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.65
LogP ≤ 58.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

Analyze 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 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-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)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-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate (CID 145056636) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/C=C(\N=C(\C(C)CC)C1CCCN1/C(=B/OC#N)NC(=O)OC(C)(C)C)c1ccc(CCc2ccc(CCCC)cc2)c(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is JWQBCRPIUYOBTJ-FSRUYHDLSA-N. The full InChI is InChI=1S/C38H50BF3N4O3/c1-8-11-13-27-15-17-28(18-16-27)19-20-29-21-22-30(24-31(29)38(40,41)42)32(10-3)44-34(26(4)9-2)33-14-12-23-46(33)35(39-48-25-43)45-36(47)49-37(5,6)7/h10,15-18,21-22,24,26,33H,8-9,11-14,19-20,23H2,1-7H3,(H,45,47)/b32-10-,44-34-.
What are the key properties of 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?
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 has a molecular weight of 678.65 g/mol, XLogP of 8.87, 14 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-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]prop-1-enyl]carbonimidoyl]pyrrolidin-1-yl]-cyanatoboranylidenemethyl]carbamate is sourced from PubChem (CID 145056636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).