tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid

C21H36F3NO11P2S — CID 157057293

IUPACtert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid
SMILESCCOP(=O)(OCC)c1ccc(CNC(=O)OC(C)(C)C)cc1P(=O)(OCC)OCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H35NO8P2.CHF3O3S/c1-8-25-30(23,26-9-2)17-13-12-16(15-21-19(22)29-20(5,6)7)14-18(17)31(24,27-10-3)28-11-4;2-1(3,4)8(5,6)7/h12-14H,8-11,15H2,1-7H3,(H,21,22);(H,5,6,7)
InChIKeyAAXGWHZWAABGHU-UHFFFAOYSA-N
MW629.52 g/mol
LogP4.89
Rot. Bonds12

About tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid

tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid (PubChem CID 157057293) has the molecular formula C21H36F3NO11P2S and a molecular weight of 629.52 g/mol. Its IUPAC name is tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid.

Molecular Properties

Compound Nametert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid
PubChem CID157057293
Molecular FormulaC21H36F3NO11P2S
Molecular Weight629.52 g/mol
Exact Mass629.14
IUPAC Nametert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid
SMILESCCOP(=O)(OCC)c1ccc(CNC(=O)OC(C)(C)C)cc1P(=O)(OCC)OCC.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C20H35NO8P2.CHF3O3S/c1-8-25-30(23,26-9-2)17-13-12-16(15-21-19(22)29-20(5,6)7)14-18(17)31(24,27-10-3)28-11-4;2-1(3,4)8(5,6)7/h12-14H,8-11,15H2,1-7H3,(H,21,22);(H,5,6,7)
InChIKeyAAXGWHZWAABGHU-UHFFFAOYSA-N
XLogP4.89
TPSA163.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500629.52
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 15408661
tert-butyl N-[(4-diethoxyphosphoryloxy-3-formylphenyl)methyl]carbamate
CID 147120762
tert-butyl N-[[4-(trifluoromethoxy)phenyl]methyl]carbamate
CID 63787638
methyl (2S)-3-(3-diethoxyphosphoryl-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 54474618
tert-butyl N-[(4-carbamimidoyl-3-hydroxyphenyl)methyl]carbamate
CID 142092573
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
[3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl methanesulfonate
CID 146597984
tert-butyl N-[[4-[(trifluoromethylamino)carbamoyl]phenyl]methyl]carbamate
CID 146685470
tert-butyl N-[(3-chlorosulfonylphenyl)methyl]carbamate
CID 130114902
tert-butyl N-[[3-dimethylphosphoryl-4-(2-iodosulfanylethynyl)phenyl]methyl]carbamate;ethane
CID 170613404
tert-butyl N-[[4-(dimethylsulfamoyl)phenyl]methyl]carbamate
CID 69244104
tert-butyl N-[[4-(benzenesulfonyl)phenyl]methyl]carbamate
CID 146037486

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid?
The IUPAC name of tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid (CID 157057293) is tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid.
What is the SMILES notation for tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid?
The canonical SMILES for tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid is CCOP(=O)(OCC)c1ccc(CNC(=O)OC(C)(C)C)cc1P(=O)(OCC)OCC.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid?
The InChIKey is AAXGWHZWAABGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35NO8P2.CHF3O3S/c1-8-25-30(23,26-9-2)17-13-12-16(15-21-19(22)29-20(5,6)7)14-18(17)31(24,27-10-3)28-11-4;2-1(3,4)8(5,6)7/h12-14H,8-11,15H2,1-7H3,(H,21,22);(H,5,6,7).
What are the key properties of tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid?
tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid has a molecular weight of 629.52 g/mol, XLogP of 4.89, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3,4-bis(diethoxyphosphoryl)phenyl]methyl]carbamate;trifluoromethanesulfonic acid is sourced from PubChem (CID 157057293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).