tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate

C24H38ClFN2O3Si — CID 151322669

IUPACtert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(NCC(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C24H38ClFN2O3Si/c1-21(2,3)30-20(29)28-24-13-23(14-24,15-24)27-12-19(31-32(7,8)22(4,5)6)16-9-10-17(25)18(26)11-16/h9-11,19,27H,12-15H2,1-8H3,(H,28,29)
InChIKeyOGUGEPLZDSWGHB-UHFFFAOYSA-N
MW485.12 g/mol
LogP6.33
Rot. Bonds7

About tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 151322669) has the molecular formula C24H38ClFN2O3Si and a molecular weight of 485.12 g/mol. Its IUPAC name is tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID151322669
Molecular FormulaC24H38ClFN2O3Si
Molecular Weight485.12 g/mol
Exact Mass484.23
IUPAC Nametert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)NC12CC(NCC(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)c(F)c3)(C1)C2
InChIInChI=1S/C24H38ClFN2O3Si/c1-21(2,3)30-20(29)28-24-13-23(14-24,15-24)27-12-19(31-32(7,8)22(4,5)6)16-9-10-17(25)18(26)11-16/h9-11,19,27H,12-15H2,1-8H3,(H,28,29)
InChIKeyOGUGEPLZDSWGHB-UHFFFAOYSA-N
XLogP6.33
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.12
LogP ≤ 56.33
H-Bond Donors ≤ 52
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-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 151322669) is tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)NC12CC(NCC(O[Si](C)(C)C(C)(C)C)c3ccc(Cl)c(F)c3)(C1)C2.
What is the InChIKey of tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is OGUGEPLZDSWGHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38ClFN2O3Si/c1-21(2,3)30-20(29)28-24-13-23(14-24,15-24)27-12-19(31-32(7,8)22(4,5)6)16-9-10-17(25)18(26)11-16/h9-11,19,27H,12-15H2,1-8H3,(H,28,29).
What are the key properties of tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 485.12 g/mol, XLogP of 6.33, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[2-[tert-butyl(dimethyl)silyl]oxy-2-(4-chloro-3-fluorophenyl)ethyl]amino]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 151322669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).