methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate

C23H39NO6Si — CID 135013432

IUPACmethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate
SMILESCOC(=O)CC[C@H]([C@H]1O[C@@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C23H39NO6Si/c1-17-28-16-20(30-31(6,7)23(2,3)4)22(29-17)19(13-14-21(25)27-5)24(26)15-18-11-9-8-10-12-18/h8-12,17,19-20,22,26H,13-16H2,1-7H3/t17-,19+,20+,22+/m0/s1
InChIKeyPGRYNIKDCFHKKF-RJJVWVDVSA-N
MW453.65 g/mol
LogP4.35
Rot. Bonds9

About methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate

methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate (PubChem CID 135013432) has the molecular formula C23H39NO6Si and a molecular weight of 453.65 g/mol. Its IUPAC name is methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate
PubChem CID135013432
Molecular FormulaC23H39NO6Si
Molecular Weight453.65 g/mol
Exact Mass453.25
IUPAC Namemethyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate
SMILESCOC(=O)CC[C@H]([C@H]1O[C@@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C)N(O)Cc1ccccc1
InChIInChI=1S/C23H39NO6Si/c1-17-28-16-20(30-31(6,7)23(2,3)4)22(29-17)19(13-14-21(25)27-5)24(26)15-18-11-9-8-10-12-18/h8-12,17,19-20,22,26H,13-16H2,1-7H3/t17-,19+,20+,22+/m0/s1
InChIKeyPGRYNIKDCFHKKF-RJJVWVDVSA-N
XLogP4.35
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.65
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3S,4R,5R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxyoxazinan-5-yl]oxy-tert-butyl-dimethylsilane
CID 11316550
methyl (4S)-4-[benzyl(hydroxy)amino]-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 11427280
methyl (3R)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11464394
methyl (2S,3S)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 11633555
methyl (3S)-3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 14065531
2-Benzyl-3-[5-(t-butyldimethylsilanyloxy)-2-methyl[1,3]dioxan-4-yl]-5-(1-hydroxy-2-methylpropyl)isoxazolidine-5-carboxylic acid methyl ester
CID 73802163
[(3S,5S)-2-benzyl-3-[(2R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851969
[(3R,5S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]-1,2-oxazolidin-5-yl] acetate
CID 101851971
methyl (2R,3R)-3-[benzyl(hydroxy)amino]-2-[tert-butyl(dimethyl)silyl]oxy-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 102252150
(3S)-2-benzyl-3-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]oxazinan-4-one
CID 134836248
tert-butyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134925738
methyl 3-[benzyl-[tert-butyl(dimethyl)silyl]oxyamino]-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 134925739

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate?
The IUPAC name of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate (CID 135013432) is methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate.
What is the SMILES notation for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate?
The canonical SMILES for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate is COC(=O)CC[C@H]([C@H]1O[C@@H](C)OC[C@H]1O[Si](C)(C)C(C)(C)C)N(O)Cc1ccccc1.
What is the InChIKey of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate?
The InChIKey is PGRYNIKDCFHKKF-RJJVWVDVSA-N. The full InChI is InChI=1S/C23H39NO6Si/c1-17-28-16-20(30-31(6,7)23(2,3)4)22(29-17)19(13-14-21(25)27-5)24(26)15-18-11-9-8-10-12-18/h8-12,17,19-20,22,26H,13-16H2,1-7H3/t17-,19+,20+,22+/m0/s1.
What are the key properties of methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate?
methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate has a molecular weight of 453.65 g/mol, XLogP of 4.35, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-4-[benzyl(hydroxy)amino]-4-[(2S,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1,3-dioxan-4-yl]butanoate is sourced from PubChem (CID 135013432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).