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

C27H47NO5Si — CID 134833501

IUPACtert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H47NO5Si/c1-20(17-32-34(10,11)26(5,6)7)23(30-18-21-15-13-12-14-16-21)22-19-31-27(8,9)28(22)24(29)33-25(2,3)4/h12-16,20,22-23H,17-19H2,1-11H3/t20-,22+,23-/m1/s1
InChIKeyVXQWMXSTIRWENU-AKIFATBCSA-N
MW493.76 g/mol
LogP6.60
Rot. Bonds8

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

tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 134833501) has the molecular formula C27H47NO5Si and a molecular weight of 493.76 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID134833501
Molecular FormulaC27H47NO5Si
Molecular Weight493.76 g/mol
Exact Mass493.32
IUPAC Nametert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H47NO5Si/c1-20(17-32-34(10,11)26(5,6)7)23(30-18-21-15-13-12-14-16-21)22-19-31-27(8,9)28(22)24(29)33-25(2,3)4/h12-16,20,22-23H,17-19H2,1-11H3/t20-,22+,23-/m1/s1
InChIKeyVXQWMXSTIRWENU-AKIFATBCSA-N
XLogP6.60
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.76
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4S,5S)-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 70307052
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxyprop-2-enyl]-1,3-oxazolidine-3-carboxylate
CID 44185331
tert-butyl N-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-1-methoxy-1-phenylpropan-2-yl]carbamate
CID 58420082
tert-Butyl (4R,5R)-4-(hydroxymethyl)-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 58420330
Benzyl 4-(1-hydroxycyclopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 72970328
tert-butyl (4S)-2,2-dimethyl-4-[(1R)-1-phenylmethoxybut-3-enyl]-1,3-oxazolidine-3-carboxylate
CID 134834979
Benzyl 5-(2-hydroxyethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 390240
tert-butyl N-[(2R,4S)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate
CID 11071025
tert-butyl N-[(2R,4R)-1-[tert-butyl(dimethyl)silyl]oxy-5,5,5-trifluoro-4-(phenylmethoxymethyl)pentan-2-yl]carbamate
CID 11123826
Tert-butyl 4-(fluoromethyl)-2,2-dimethyl-5-[4-(2-trimethylsilylethynyl)phenyl]-1,3-oxazolidine-3-carboxylate
CID 23570630
benzyl (2S,4S,5S)-2-tert-butyl-4-methyl-5-(trifluoromethyl)-5-trimethylsilyloxy-1,3-oxazolidine-3-carboxylate
CID 57161011
tert-butyl (4S)-2,2-dimethyl-4-(2,2,2-trifluoro-1-phenylmethoxyethyl)-1,3-oxazolidine-3-carboxylate
CID 58035707

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 134833501) is tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@H](CO[Si](C)(C)C(C)(C)C)[C@@H](OCc1ccccc1)[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is VXQWMXSTIRWENU-AKIFATBCSA-N. The full InChI is InChI=1S/C27H47NO5Si/c1-20(17-32-34(10,11)26(5,6)7)23(30-18-21-15-13-12-14-16-21)22-19-31-27(8,9)28(22)24(29)33-25(2,3)4/h12-16,20,22-23H,17-19H2,1-11H3/t20-,22+,23-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 493.76 g/mol, XLogP of 6.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1R,2R)-3-[tert-butyl(dimethyl)silyl]oxy-2-methyl-1-phenylmethoxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 134833501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).