tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate

C28H39F3N2O4Si — CID 163278453

IUPACtert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate
SMILESCN(C(=O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C28H39F3N2O4Si/c1-26(2,3)37-25(35)32-20-23(28(29,30)31)33(7)24(34)18-19-36-38(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23H,18-20H2,1-7H3,(H,32,35)
InChIKeyKQEQUFKCJNXPHJ-UHFFFAOYSA-N
MW552.71 g/mol
LogP4.87
Rot. Bonds9

About tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate

tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate (PubChem CID 163278453) has the molecular formula C28H39F3N2O4Si and a molecular weight of 552.71 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate
PubChem CID163278453
Molecular FormulaC28H39F3N2O4Si
Molecular Weight552.71 g/mol
Exact Mass552.26
IUPAC Nametert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate
SMILESCN(C(=O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C28H39F3N2O4Si/c1-26(2,3)37-25(35)32-20-23(28(29,30)31)33(7)24(34)18-19-36-38(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23H,18-20H2,1-7H3,(H,32,35)
InChIKeyKQEQUFKCJNXPHJ-UHFFFAOYSA-N
XLogP4.87
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.71
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate (CID 163278453) is tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate is CN(C(=O)CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CNC(=O)OC(C)(C)C)C(F)(F)F.
What is the InChIKey of tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate?
The InChIKey is KQEQUFKCJNXPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39F3N2O4Si/c1-26(2,3)37-25(35)32-20-23(28(29,30)31)33(7)24(34)18-19-36-38(27(4,5)6,21-14-10-8-11-15-21)22-16-12-9-13-17-22/h8-17,23H,18-20H2,1-7H3,(H,32,35).
What are the key properties of tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate?
tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate has a molecular weight of 552.71 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropanoyl-methylamino]-3,3,3-trifluoropropyl]carbamate is sourced from PubChem (CID 163278453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).