tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H47NO5Si — CID 70239654

IUPACtert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)[C@@H](C(CCCO)O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C27H47NO5Si/c1-25(2,3)32-24(30)28-21(19-20-15-12-11-13-16-20)23(31-27(28,7)8)22(17-14-18-29)33-34(9,10)26(4,5)6/h11-13,15-16,21-23,29H,14,17-19H2,1-10H3/t21-,22?,23+/m1/s1
InChIKeyWXDDSLVYNXUHNU-CTDXOEGXSA-N
MW493.76 g/mol
LogP6.13
Rot. Bonds8

About tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70239654) has the molecular formula C27H47NO5Si and a molecular weight of 493.76 g/mol. Its IUPAC name is tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70239654
Molecular FormulaC27H47NO5Si
Molecular Weight493.76 g/mol
Exact Mass493.32
IUPAC Nametert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)[C@@H](C(CCCO)O[Si](C)(C)C(C)(C)C)OC1(C)C
InChIInChI=1S/C27H47NO5Si/c1-25(2,3)32-24(30)28-21(19-20-15-12-11-13-16-20)23(31-27(28,7)8)22(17-14-18-29)33-34(9,10)26(4,5)6/h11-13,15-16,21-23,29H,14,17-19H2,1-10H3/t21-,22?,23+/m1/s1
InChIKeyWXDDSLVYNXUHNU-CTDXOEGXSA-N
XLogP6.13
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70239654) is tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](Cc2ccccc2)[C@@H](C(CCCO)O[Si](C)(C)C(C)(C)C)OC1(C)C.
What is the InChIKey of tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WXDDSLVYNXUHNU-CTDXOEGXSA-N. The full InChI is InChI=1S/C27H47NO5Si/c1-25(2,3)32-24(30)28-21(19-20-15-12-11-13-16-20)23(31-27(28,7)8)22(17-14-18-29)33-34(9,10)26(4,5)6/h11-13,15-16,21-23,29H,14,17-19H2,1-10H3/t21-,22?,23+/m1/s1.
What are the key properties of tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 493.76 g/mol, XLogP of 6.13, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R,5S)-4-benzyl-5-[1-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70239654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).