tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate

C29H40N2O3Si — CID 59676886

IUPACtert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](CC#N)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40N2O3Si/c1-28(2,3)33-27(32)31-25-21-22(19-20-30)17-18-26(25)34-35(29(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,25-26H,17-19,21H2,1-6H3,(H,31,32)/t22-,25-,26-/m1/s1
InChIKeyWKRXGDGLNGBJLQ-DNRSQYFGSA-N
MW492.74 g/mol
LogP5.54
Rot. Bonds6

About tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate

tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate (PubChem CID 59676886) has the molecular formula C29H40N2O3Si and a molecular weight of 492.74 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate
PubChem CID59676886
Molecular FormulaC29H40N2O3Si
Molecular Weight492.74 g/mol
Exact Mass492.28
IUPAC Nametert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@@H](CC#N)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C29H40N2O3Si/c1-28(2,3)33-27(32)31-25-21-22(19-20-30)17-18-26(25)34-35(29(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,25-26H,17-19,21H2,1-6H3,(H,31,32)/t22-,25-,26-/m1/s1
InChIKeyWKRXGDGLNGBJLQ-DNRSQYFGSA-N
XLogP5.54
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 55.54
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-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate (CID 59676886) is tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@@H](CC#N)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate?
The InChIKey is WKRXGDGLNGBJLQ-DNRSQYFGSA-N. The full InChI is InChI=1S/C29H40N2O3Si/c1-28(2,3)33-27(32)31-25-21-22(19-20-30)17-18-26(25)34-35(29(4,5)6,23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-16,22,25-26H,17-19,21H2,1-6H3,(H,31,32)/t22-,25-,26-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate?
tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate has a molecular weight of 492.74 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(cyanomethyl)cyclohexyl]carbamate is sourced from PubChem (CID 59676886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).