tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate

C27H43NO5Si — CID 131747746

IUPACtert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1cc(CO[Si](C)(C)C(C)(C)C)no1
InChIInChI=1S/C27H43NO5Si/c1-26(2,3)32-25(29)17-22(15-12-16-30-19-21-13-10-9-11-14-21)24-18-23(28-33-24)20-31-34(7,8)27(4,5)6/h9-11,13-14,18,22H,12,15-17,19-20H2,1-8H3/t22-/m0/s1
InChIKeyIMSKREJWYZCFQE-QFIPXVFZSA-N
MW489.73 g/mol
LogP7.01
Rot. Bonds12

About tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate (PubChem CID 131747746) has the molecular formula C27H43NO5Si and a molecular weight of 489.73 g/mol. Its IUPAC name is tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
PubChem CID131747746
Molecular FormulaC27H43NO5Si
Molecular Weight489.73 g/mol
Exact Mass489.29
IUPAC Nametert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1cc(CO[Si](C)(C)C(C)(C)C)no1
InChIInChI=1S/C27H43NO5Si/c1-26(2,3)32-25(29)17-22(15-12-16-30-19-21-13-10-9-11-14-21)24-18-23(28-33-24)20-31-34(7,8)27(4,5)6/h9-11,13-14,18,22H,12,15-17,19-20H2,1-8H3/t22-/m0/s1
InChIKeyIMSKREJWYZCFQE-QFIPXVFZSA-N
XLogP7.01
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.73
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate with MolForge

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Launch Full Analysis

Related Compounds

4-cyclopropyl-3-[(3S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-5-carboxylic acid
CID 121340170
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137216403
tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993
tert-butyl (3S)-3-[3-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-iodo-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 121340131
tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340419
tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(1,1-difluoro-2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340127
(3S)-3-[3-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoic acid
CID 121333684
tert-butyl (3S)-3-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340172
1-O-benzyl 4-O-tert-butyl (2S)-2-[tert-butyl(dimethyl)silyl]oxybutanedioate
CID 10786824
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
(4-nitrophenyl)methyl 5-[3-(2,2-dimethylpropyl)cyclobutyl]-3-[1-[(2-methylpropan-2-yl)oxy]-1-oxo-6-phenylmethoxyhexan-3-yl]-1,2-oxazole-4-carboxylate
CID 122365731

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate (CID 131747746) is tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate is CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1cc(CO[Si](C)(C)C(C)(C)C)no1.
What is the InChIKey of tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate?
The InChIKey is IMSKREJWYZCFQE-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H43NO5Si/c1-26(2,3)32-25(29)17-22(15-12-16-30-19-21-13-10-9-11-14-21)24-18-23(28-33-24)20-31-34(7,8)27(4,5)6/h9-11,13-14,18,22H,12,15-17,19-20H2,1-8H3/t22-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate?
tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate has a molecular weight of 489.73 g/mol, XLogP of 7.01, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 131747746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).