methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate

C31H34N2O6Si — CID 101457357

IUPACmethyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C31H34N2O6Si/c1-31(2,3)40(24-16-10-6-11-17-24,25-18-12-7-13-19-25)39-22-26(28-32-27(21-37-28)29(34)36-4)33-30(35)38-20-23-14-8-5-9-15-23/h5-19,21,26H,20,22H2,1-4H3,(H,33,35)/t26-/m0/s1
InChIKeyQQHAMIBNQXTITD-SANMLTNESA-N
MW558.71 g/mol
LogP5.01
Rot. Bonds10

About methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate

methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 101457357) has the molecular formula C31H34N2O6Si and a molecular weight of 558.71 g/mol. Its IUPAC name is methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
PubChem CID101457357
Molecular FormulaC31H34N2O6Si
Molecular Weight558.71 g/mol
Exact Mass558.22
IUPAC Namemethyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OCc2ccccc2)n1
InChIInChI=1S/C31H34N2O6Si/c1-31(2,3)40(24-16-10-6-11-17-24,25-18-12-7-13-19-25)39-22-26(28-32-27(21-37-28)29(34)36-4)33-30(35)38-20-23-14-8-5-9-15-23/h5-19,21,26H,20,22H2,1-4H3,(H,33,35)/t26-/m0/s1
InChIKeyQQHAMIBNQXTITD-SANMLTNESA-N
XLogP5.01
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.71
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

(3S)-4-[tert-butyl(diphenyl)silyl]oxy-2-methyl-3-(phenylmethoxycarbonylamino)butanoic acid
CID 66637054
benzyl N-[3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 169099958
benzyl N-[(2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropyl]carbamate
CID 171482171
(3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 69018009
methyl 2-[(2S)-1-hydroxy-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-phenylbutyl]-1,3-oxazole-4-carboxylate
CID 59070128
methyl 2-[(1S)-1-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-oxazole-4-carbonyl]amino]-2-phenylmethoxyethyl]-1,3-oxazole-4-carboxylate
CID 102207843
benzyl N-[(1R,2R)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
CID 159958127
benzyl N-[(1R,2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-1-(4-methylphenyl)propyl]carbamate
CID 159958128
methyl (E,4S,5S)-6-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxy-5-(phenylmethoxycarbonylamino)hex-2-enoate
CID 11787017
benzyl (2R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 45142389
benzyl N-[(2R,3S)-4-[tert-butyl(diphenyl)silyl]oxy-3-hydroxy-1-(triazol-2-yl)butan-2-yl]carbamate
CID 140879359
benzyl 2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-naphthalen-2-ylpropyl]-1,3-oxazole-4-carboxylate
CID 22961318

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate (CID 101457357) is methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc([C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)NC(=O)OCc2ccccc2)n1.
What is the InChIKey of methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is QQHAMIBNQXTITD-SANMLTNESA-N. The full InChI is InChI=1S/C31H34N2O6Si/c1-31(2,3)40(24-16-10-6-11-17-24,25-18-12-7-13-19-25)39-22-26(28-32-27(21-37-28)29(34)36-4)33-30(35)38-20-23-14-8-5-9-15-23/h5-19,21,26H,20,22H2,1-4H3,(H,33,35)/t26-/m0/s1.
What are the key properties of methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate?
methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 558.71 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S)-2-[tert-butyl(diphenyl)silyl]oxy-1-(phenylmethoxycarbonylamino)ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 101457357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).