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

C31H46N2O4Si — CID 59676958

IUPACtert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate
SMILESCN(C)C(=O)C[C@H]1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H46N2O4Si/c1-30(2,3)36-29(35)32-26-21-23(22-28(34)33(7)8)19-20-27(26)37-38(31(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,23,26-27H,19-22H2,1-8H3,(H,32,35)/t23-,26+,27+/m0/s1
InChIKeyYFBCSCQJQJICID-HUROMRQRSA-N
MW538.81 g/mol
LogP5.10
Rot. Bonds7

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

tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate (PubChem CID 59676958) has the molecular formula C31H46N2O4Si and a molecular weight of 538.81 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate
PubChem CID59676958
Molecular FormulaC31H46N2O4Si
Molecular Weight538.81 g/mol
Exact Mass538.32
IUPAC Nametert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate
SMILESCN(C)C(=O)C[C@H]1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C31H46N2O4Si/c1-30(2,3)36-29(35)32-26-21-23(22-28(34)33(7)8)19-20-27(26)37-38(31(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,23,26-27H,19-22H2,1-8H3,(H,32,35)/t23-,26+,27+/m0/s1
InChIKeyYFBCSCQJQJICID-HUROMRQRSA-N
XLogP5.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.81
LogP ≤ 55.10
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-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate (CID 59676958) is tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate is CN(C)C(=O)C[C@H]1CC[C@@H](O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate?
The InChIKey is YFBCSCQJQJICID-HUROMRQRSA-N. The full InChI is InChI=1S/C31H46N2O4Si/c1-30(2,3)36-29(35)32-26-21-23(22-28(34)33(7)8)19-20-27(26)37-38(31(4,5)6,24-15-11-9-12-16-24)25-17-13-10-14-18-25/h9-18,23,26-27H,19-22H2,1-8H3,(H,32,35)/t23-,26+,27+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate?
tert-butyl N-[(1R,2R,5S)-2-[tert-butyl(diphenyl)silyl]oxy-5-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate has a molecular weight of 538.81 g/mol, XLogP of 5.10, 7 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-[2-(dimethylamino)-2-oxoethyl]cyclohexyl]carbamate is sourced from PubChem (CID 59676958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).