tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate

C23H36ClN3O3Si — CID 86708480

IUPACtert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCC(O[Si](C)(C)C(C)(C)C)CC2)c1Cl
InChIInChI=1S/C23H36ClN3O3Si/c1-22(2,3)29-21(28)26-18-13-16(15-25)14-19(20(18)24)27-11-9-17(10-12-27)30-31(7,8)23(4,5)6/h13-14,17H,9-12H2,1-8H3,(H,26,28)
InChIKeyIBFIOHJHVSTMBM-UHFFFAOYSA-N
MW466.10 g/mol
LogP6.55
Rot. Bonds4

About tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate

tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate (PubChem CID 86708480) has the molecular formula C23H36ClN3O3Si and a molecular weight of 466.10 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate
PubChem CID86708480
Molecular FormulaC23H36ClN3O3Si
Molecular Weight466.10 g/mol
Exact Mass465.22
IUPAC Nametert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCC(O[Si](C)(C)C(C)(C)C)CC2)c1Cl
InChIInChI=1S/C23H36ClN3O3Si/c1-22(2,3)29-21(28)26-18-13-16(15-25)14-19(20(18)24)27-11-9-17(10-12-27)30-31(7,8)23(4,5)6/h13-14,17H,9-12H2,1-8H3,(H,26,28)
InChIKeyIBFIOHJHVSTMBM-UHFFFAOYSA-N
XLogP6.55
TPSA74.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.10
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate?
The IUPAC name of tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate (CID 86708480) is tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate is CC(C)(C)OC(=O)Nc1cc(C#N)cc(N2CCC(O[Si](C)(C)C(C)(C)C)CC2)c1Cl.
What is the InChIKey of tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate?
The InChIKey is IBFIOHJHVSTMBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36ClN3O3Si/c1-22(2,3)29-21(28)26-18-13-16(15-25)14-19(20(18)24)27-11-9-17(10-12-27)30-31(7,8)23(4,5)6/h13-14,17H,9-12H2,1-8H3,(H,26,28).
What are the key properties of tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate?
tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate has a molecular weight of 466.10 g/mol, XLogP of 6.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[4-[tert-butyl(dimethyl)silyl]oxypiperidin-1-yl]-2-chloro-5-cyanophenyl]carbamate is sourced from PubChem (CID 86708480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).