tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate

C25H42N2O4Si — CID 175910130

IUPACtert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](/C(=N/O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42N2O4Si/c1-24(2,3)30-23(28)27(7)20-16-15-19(22(26-29)18-13-11-10-12-14-18)17-21(20)31-32(8,9)25(4,5)6/h10-14,19-21,29H,15-17H2,1-9H3/b26-22+/t19-,20+,21+/m0/s1
InChIKeyQGOUGDZECSGVCH-NGJKUJNZSA-N
MW462.71 g/mol
LogP6.29
Rot. Bonds5

About tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate

tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate (PubChem CID 175910130) has the molecular formula C25H42N2O4Si and a molecular weight of 462.71 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate
PubChem CID175910130
Molecular FormulaC25H42N2O4Si
Molecular Weight462.71 g/mol
Exact Mass462.29
IUPAC Nametert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](/C(=N/O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H42N2O4Si/c1-24(2,3)30-23(28)27(7)20-16-15-19(22(26-29)18-13-11-10-12-14-18)17-21(20)31-32(8,9)25(4,5)6/h10-14,19-21,29H,15-17H2,1-9H3/b26-22+/t19-,20+,21+/m0/s1
InChIKeyQGOUGDZECSGVCH-NGJKUJNZSA-N
XLogP6.29
TPSA71.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-(6-fluoropyridine-3-carbonyl)cyclohexyl]-N-methylcarbamate
CID 175910158
benzyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate
CID 86708513
[(1S,2R)-2-[tert-butyl(dimethyl)silyl]oxycyclohexyl] benzoate
CID 177439885
tert-butyl N-benzoyl-N-[tert-butyl(dimethyl)silyl]oxycarbamate
CID 11110923
tert-butyl N-methyl-N-[2-(6-phenyl-1,2,4,5-tetrazin-3-yl)cyclopentyl]carbamate
CID 158865986
tert-butyl N-(1-benzoylpyrrolidin-3-yl)-N-methylcarbamate
CID 71862110
1-benzoyl-4-[tert-butyl(dimethyl)silyl]oxyazocan-2-one
CID 134918210
tert-butyl N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-N-methylcarbamate
CID 91278962
(1R,4R,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11246486
tert-butyl N-[1-[(2S)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337387
tert-butyl N-[1-[(2R)-2-hydroxy-2-phenylethyl]piperidin-4-yl]-N-methylcarbamate
CID 95337386
(1R,4S,5S)-3-(benzenesulfonyl)-5-[tert-butyl(dimethyl)silyl]oxy-4-methylcyclohept-2-en-1-ol
CID 11315459

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate (CID 175910130) is tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CC[C@H](/C(=N/O)c2ccccc2)C[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate?
The InChIKey is QGOUGDZECSGVCH-NGJKUJNZSA-N. The full InChI is InChI=1S/C25H42N2O4Si/c1-24(2,3)30-23(28)27(7)20-16-15-19(22(26-29)18-13-11-10-12-14-18)17-21(20)31-32(8,9)25(4,5)6/h10-14,19-21,29H,15-17H2,1-9H3/b26-22+/t19-,20+,21+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate?
tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate has a molecular weight of 462.71 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,4S)-2-[tert-butyl(dimethyl)silyl]oxy-4-[(Z)-N-hydroxy-C-phenylcarbonimidoyl]cyclohexyl]-N-methylcarbamate is sourced from PubChem (CID 175910130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).