[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid

C25H33NO4Si — CID 87457698

IUPAC[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](CC=O)C[C@H]1NC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO4Si/c1-25(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-23-15-14-19(16-17-27)18-22(23)26-24(28)29/h4-13,17,19,22-23,26H,14-16,18H2,1-3H3,(H,28,29)/t19-,22-,23-/m1/s1
InChIKeyKPAGDEATJJYPRL-UEVCKROQSA-N
MW439.63 g/mol
LogP3.96
Rot. Bonds7

About [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid

[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid (PubChem CID 87457698) has the molecular formula C25H33NO4Si and a molecular weight of 439.63 g/mol. Its IUPAC name is [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid
PubChem CID87457698
Molecular FormulaC25H33NO4Si
Molecular Weight439.63 g/mol
Exact Mass439.22
IUPAC Name[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)[Si](O[C@@H]1CC[C@H](CC=O)C[C@H]1NC(=O)O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C25H33NO4Si/c1-25(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-23-15-14-19(16-17-27)18-22(23)26-24(28)29/h4-13,17,19,22-23,26H,14-16,18H2,1-3H3,(H,28,29)/t19-,22-,23-/m1/s1
InChIKeyKPAGDEATJJYPRL-UEVCKROQSA-N
XLogP3.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.63
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid?
The IUPAC name of [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid (CID 87457698) is [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid?
The canonical SMILES for [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid is CC(C)(C)[Si](O[C@@H]1CC[C@H](CC=O)C[C@H]1NC(=O)O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid?
The InChIKey is KPAGDEATJJYPRL-UEVCKROQSA-N. The full InChI is InChI=1S/C25H33NO4Si/c1-25(2,3)31(20-10-6-4-7-11-20,21-12-8-5-9-13-21)30-23-15-14-19(16-17-27)18-22(23)26-24(28)29/h4-13,17,19,22-23,26H,14-16,18H2,1-3H3,(H,28,29)/t19-,22-,23-/m1/s1.
What are the key properties of [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid?
[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid has a molecular weight of 439.63 g/mol, XLogP of 3.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-(2-oxoethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 87457698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).