tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate

C29H41F3N2O3Si — CID 163278540

IUPACtert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C29H41F3N2O3Si/c1-27(2,3)37-26(35)33-25-21-34(20-24(25)29(30,31)32)18-13-19-36-38(28(4,5)6,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,33,35)
InChIKeyXIPAUBKGLSAGOT-UHFFFAOYSA-N
MW550.74 g/mol
LogP5.34
Rot. Bonds8

About tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate (PubChem CID 163278540) has the molecular formula C29H41F3N2O3Si and a molecular weight of 550.74 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
PubChem CID163278540
Molecular FormulaC29H41F3N2O3Si
Molecular Weight550.74 g/mol
Exact Mass550.28
IUPAC Nametert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CN(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(F)(F)F
InChIInChI=1S/C29H41F3N2O3Si/c1-27(2,3)37-26(35)33-25-21-34(20-24(25)29(30,31)32)18-13-19-36-38(28(4,5)6,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,33,35)
InChIKeyXIPAUBKGLSAGOT-UHFFFAOYSA-N
XLogP5.34
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.74
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-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate (CID 163278540) is tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate is CC(C)(C)OC(=O)NC1CN(CCCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)CC1C(F)(F)F.
What is the InChIKey of tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
The InChIKey is XIPAUBKGLSAGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N2O3Si/c1-27(2,3)37-26(35)33-25-21-34(20-24(25)29(30,31)32)18-13-19-36-38(28(4,5)6,22-14-9-7-10-15-22)23-16-11-8-12-17-23/h7-12,14-17,24-25H,13,18-21H2,1-6H3,(H,33,35).
What are the key properties of tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate has a molecular weight of 550.74 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[tert-butyl(diphenyl)silyl]oxypropyl]-4-(trifluoromethyl)pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 163278540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).