methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate

C15H31NO6SSi — CID 58599575

IUPACmethyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](OS(C)(=O)=O)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1N
InChIInChI=1S/C15H31NO6SSi/c1-15(2,3)24(6,7)22-12-9-10(21-23(5,18)19)8-11(13(12)16)14(17)20-4/h10-13H,8-9,16H2,1-7H3/t10-,11+,12?,13-/m1/s1
InChIKeyLUWZDJZKWXAFPG-ZGVCCVRISA-N
MW381.57 g/mol
LogP1.63
Rot. Bonds5

About methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate

methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate (PubChem CID 58599575) has the molecular formula C15H31NO6SSi and a molecular weight of 381.57 g/mol. Its IUPAC name is methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate
PubChem CID58599575
Molecular FormulaC15H31NO6SSi
Molecular Weight381.57 g/mol
Exact Mass381.16
IUPAC Namemethyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](OS(C)(=O)=O)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1N
InChIInChI=1S/C15H31NO6SSi/c1-15(2,3)24(6,7)22-12-9-10(21-23(5,18)19)8-11(13(12)16)14(17)20-4/h10-13H,8-9,16H2,1-7H3/t10-,11+,12?,13-/m1/s1
InChIKeyLUWZDJZKWXAFPG-ZGVCCVRISA-N
XLogP1.63
TPSA104.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.57
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[(1S,3R,4R)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl] methanesulfonate
CID 171659990
methyl (3R,4R)-4-[tert-butyl(dimethyl)silyl]oxyoxolane-3-carboxylate
CID 67078588
methyl (3aR,4R,6S,7S,7aR)-6,7-bis[[tert-butyl(dimethyl)silyl]oxy]-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4-carboxylate
CID 46188176
methyl (1S,2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-propan-2-ylcyclohexane-1-carboxylate
CID 102066665
methyl (2S,3S)-3-[tert-butyl(dimethyl)silyl]oxyazetidine-2-carboxylate
CID 53302300
methyl (1R,2S,3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-methylcyclopentane-1-carboxylate
CID 11015241
methyl (1S,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-prop-2-enylcyclohexane-1-carboxylate
CID 102066658
methyl (3aR,4S,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,2,3a-trimethyl-4,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxole-4-carboxylate
CID 102392357
methyl (1R,2S,5S)-2-[tert-butyl(dimethyl)silyl]oxy-5-methylcyclopentane-1-carboxylate
CID 101092609
[(1R,2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclohexyl] methanesulfonate
CID 10695541
2-methyl-4-methylsulfonyloxycyclopentane-1-carboxylic acid
CID 89440119
trans-methyl (3S,4S)-3,4-bis(methylsulfonyloxy)cyclopentane-1-carboxylate
CID 58822152

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate?
The IUPAC name of methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate (CID 58599575) is methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate?
The canonical SMILES for methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate is COC(=O)[C@H]1C[C@@H](OS(C)(=O)=O)CC(O[Si](C)(C)C(C)(C)C)[C@@H]1N.
What is the InChIKey of methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate?
The InChIKey is LUWZDJZKWXAFPG-ZGVCCVRISA-N. The full InChI is InChI=1S/C15H31NO6SSi/c1-15(2,3)24(6,7)22-12-9-10(21-23(5,18)19)8-11(13(12)16)14(17)20-4/h10-13H,8-9,16H2,1-7H3/t10-,11+,12?,13-/m1/s1.
What are the key properties of methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate?
methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate has a molecular weight of 381.57 g/mol, XLogP of 1.63, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R)-2-amino-3-[tert-butyl(dimethyl)silyl]oxy-5-methylsulfonyloxycyclohexane-1-carboxylate is sourced from PubChem (CID 58599575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).