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

C28H41F3N2O3Si — CID 163278767

IUPACtert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate
SMILESCN(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C28H41F3N2O3Si/c1-26(2,3)36-25(34)32-21-24(28(29,30)31)33(7)19-14-20-35-37(27(4,5)6,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24H,14,19-21H2,1-7H3,(H,32,34)
InChIKeyOCBADNMAPDNOJN-UHFFFAOYSA-N
MW538.73 g/mol
LogP5.34
Rot. Bonds10

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

tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate (PubChem CID 163278767) has the molecular formula C28H41F3N2O3Si and a molecular weight of 538.73 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate
PubChem CID163278767
Molecular FormulaC28H41F3N2O3Si
Molecular Weight538.73 g/mol
Exact Mass538.28
IUPAC Nametert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate
SMILESCN(CCCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(CNC(=O)OC(C)(C)C)C(F)(F)F
InChIInChI=1S/C28H41F3N2O3Si/c1-26(2,3)36-25(34)32-21-24(28(29,30)31)33(7)19-14-20-35-37(27(4,5)6,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24H,14,19-21H2,1-7H3,(H,32,34)
InChIKeyOCBADNMAPDNOJN-UHFFFAOYSA-N
XLogP5.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.73
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate?
The IUPAC name of tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate (CID 163278767) is tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate is CN(CCCO[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]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate?
The InChIKey is OCBADNMAPDNOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H41F3N2O3Si/c1-26(2,3)36-25(34)32-21-24(28(29,30)31)33(7)19-14-20-35-37(27(4,5)6,22-15-10-8-11-16-22)23-17-12-9-13-18-23/h8-13,15-18,24H,14,19-21H2,1-7H3,(H,32,34).
What are the key properties of tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate?
tert-butyl N-[2-[3-[tert-butyl(diphenyl)silyl]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate has a molecular weight of 538.73 g/mol, XLogP of 5.34, 10 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]oxypropyl-methylamino]-3,3,3-trifluoropropyl]carbamate is sourced from PubChem (CID 163278767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).