benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

C31H43NO6Si — CID 20775652

IUPACbenzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)CC(Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)C1=NC(C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C31H43NO6Si/c1-21(2)39(22(3)4,23(5)6)38-27-15-13-24(14-16-27)17-26(18-29(33)35-7)30-32-28(20-36-30)31(34)37-19-25-11-9-8-10-12-25/h8-16,21-23,26,28H,17-20H2,1-7H3
InChIKeyQQHRWIVYUVPSQR-UHFFFAOYSA-N
MW553.77 g/mol
LogP6.50
Rot. Bonds13

About benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate

benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (PubChem CID 20775652) has the molecular formula C31H43NO6Si and a molecular weight of 553.77 g/mol. Its IUPAC name is benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
PubChem CID20775652
Molecular FormulaC31H43NO6Si
Molecular Weight553.77 g/mol
Exact Mass553.29
IUPAC Namebenzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate
SMILESCOC(=O)CC(Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)C1=NC(C(=O)OCc2ccccc2)CO1
InChIInChI=1S/C31H43NO6Si/c1-21(2)39(22(3)4,23(5)6)38-27-15-13-24(14-16-27)17-26(18-29(33)35-7)30-32-28(20-36-30)31(34)37-19-25-11-9-8-10-12-25/h8-16,21-23,26,28H,17-20H2,1-7H3
InChIKeyQQHRWIVYUVPSQR-UHFFFAOYSA-N
XLogP6.50
TPSA83.42 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.77
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate with MolForge

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Related Compounds

benzyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate;methane
CID 157346143
benzyl (4S)-2-phenyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201142
methyl (3R)-5-phenylmethoxy-3-[5-tri(propan-2-yl)silyloxy-1H-indol-2-yl]pentanoate
CID 67412184
benzyl (3R)-3-[benzyl-[(1S)-1-phenylethyl]amino]-3-[4-tri(propan-2-yl)silyloxyphenyl]propanoate
CID 134836354
methyl (3R)-3-methyl-4-phenylbutanoate
CID 641406
methyl 3-hydroxy-4-methyl-5-phenylpentanoate
CID 13094778
methyl (3R,4S)-3-hydroxy-5-phenyl-4-(phenylmethoxycarbonylamino)pentanoate
CID 139247104
1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
CID 158886602
benzyl (4S)-2-(3-chlorophenyl)-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 46201175
benzyl 2-amino-3-hydroxypropanoate;benzyl 2-(hydroxymethyl)-5-methyl-4-oxohexanoate;bis(benzyl 2-propan-2-yl-4,5-dihydro-1,3-oxazole-4-carboxylate);4-methyl-2-propan-2-yl-1,3-oxazole
CID 158538248
benzyl 3-hydroxybutanoate
CID 562226
benzyl N-[(1S)-1-[(4S)-4-tert-butyl-4,5-dihydro-1,3-oxazol-2-yl]ethyl]carbamate
CID 12968116

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The IUPAC name of benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate (CID 20775652) is benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate.
What is the SMILES notation for benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The canonical SMILES for benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is COC(=O)CC(Cc1ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc1)C1=NC(C(=O)OCc2ccccc2)CO1.
What is the InChIKey of benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
The InChIKey is QQHRWIVYUVPSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43NO6Si/c1-21(2)39(22(3)4,23(5)6)38-27-15-13-24(14-16-27)17-26(18-29(33)35-7)30-32-28(20-36-30)31(34)37-19-25-11-9-8-10-12-25/h8-16,21-23,26,28H,17-20H2,1-7H3.
What are the key properties of benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate?
benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate has a molecular weight of 553.77 g/mol, XLogP of 6.50, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[4-methoxy-4-oxo-1-[4-tri(propan-2-yl)silyloxyphenyl]butan-2-yl]-4,5-dihydro-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 20775652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).