tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H47NO7Si — CID 45277045

IUPACtert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)COC1(C)C
InChIInChI=1S/C27H47NO7Si/c1-25(2,3)35-24(31)28-20(17-33-27(28,7)8)23(32-16-19-14-12-11-13-15-19)22(30)21(29)18-34-36(9,10)26(4,5)6/h11-15,20-23,29-30H,16-18H2,1-10H3/t20-,21+,22-,23+/m0/s1
InChIKeyOJDXMWMOFLVAKH-GSPCLOLRSA-N
MW525.76 g/mol
LogP4.69
Rot. Bonds9

About tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 45277045) has the molecular formula C27H47NO7Si and a molecular weight of 525.76 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID45277045
Molecular FormulaC27H47NO7Si
Molecular Weight525.76 g/mol
Exact Mass525.31
IUPAC Nametert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)COC1(C)C
InChIInChI=1S/C27H47NO7Si/c1-25(2,3)35-24(31)28-20(17-33-27(28,7)8)23(32-16-19-14-12-11-13-15-19)22(30)21(29)18-34-36(9,10)26(4,5)6/h11-15,20-23,29-30H,16-18H2,1-10H3/t20-,21+,22-,23+/m0/s1
InChIKeyOJDXMWMOFLVAKH-GSPCLOLRSA-N
XLogP4.69
TPSA97.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.76
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-[(1S,2S)-3-oxo-1,2-bis(phenylmethoxy)propyl]-1,3-oxazolidine-3-carboxylate
CID 14523272
tert-butyl (4R)-2,2-dimethyl-4-[(1S)-2-oxo-1-phenylmethoxyethyl]-1,3-oxazolidine-3-carboxylate
CID 10450484
tert-butyl (4S)-4-[(Z,1R)-4-hydroxy-1-phenylmethoxybut-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 54752640
tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102124080
tert-butyl (4S)-4-[(S)-(1,2,3,4,5,6-13C6)cyclohexatrienyl(hydroxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 169442028
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-4-methylsulfonyloxy-1-phenylmethoxybutyl]-1,3-oxazolidine-3-carboxylate
CID 54598005
tert-butyl (4S)-2,2-dimethyl-4-[(2S)-3-oxo-2-phenylmethoxypropyl]-1,3-oxazolidine-3-carboxylate
CID 146169722
tert-butyl (4S)-2,2-dimethyl-4-(1-phenylmethoxycyclopropyl)-1,3-oxazolidine-3-carboxylate
CID 140762758
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl (4S)-4-[(1S)-1-[benzyl(hydroxy)amino]prop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 101074524
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11449120

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 45277045) is tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@@H](OCc2ccccc2)[C@@H](O)[C@H](O)CO[Si](C)(C)C(C)(C)C)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is OJDXMWMOFLVAKH-GSPCLOLRSA-N. The full InChI is InChI=1S/C27H47NO7Si/c1-25(2,3)35-24(31)28-20(17-33-27(28,7)8)23(32-16-19-14-12-11-13-15-19)22(30)21(29)18-34-36(9,10)26(4,5)6/h11-15,20-23,29-30H,16-18H2,1-10H3/t20-,21+,22-,23+/m0/s1.
What are the key properties of tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 525.76 g/mol, XLogP of 4.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R,2S,3R)-4-[tert-butyl(dimethyl)silyl]oxy-2,3-dihydroxy-1-phenylmethoxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 45277045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).