tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

C66H81BN4O14 — CID 161002187

IUPACtert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
SMILESC=Cc1c(C(CCCOCc2ccccc2)CC(=O)OC(C)(C)C)noc1-c1cc(C(=O)C(C)(C)C)on1.CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(-c2cc(C(=O)C(C)(C)C)on2)c1C1COB(c2ccccc2)O1
InChIInChI=1S/C36H43BN2O8.C30H38N2O6/c1-35(2,3)34(41)28-21-27(38-46-28)33-31(29-23-43-37(45-29)26-17-11-8-12-18-26)32(39-47-33)25(20-30(40)44-36(4,5)6)16-13-19-42-22-24-14-9-7-10-15-24;1-8-22-26(32-38-27(22)23-18-24(37-31-23)28(34)29(2,3)4)21(17-25(33)36-30(5,6)7)15-12-16-35-19-20-13-10-9-11-14-20/h7-12,14-15,17-18,21,25,29H,13,16,19-20,22-23H2,1-6H3;8-11,13-14,18,21H,1,12,15-17,19H2,2-7H3/t25-,29?;/m0./s1
InChIKeyTWAKDSWFOGVYEB-NOTUAONXSA-N
MW1165.20 g/mol
LogP13.87
Rot. Bonds25

About tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (PubChem CID 161002187) has the molecular formula C66H81BN4O14 and a molecular weight of 1165.20 g/mol. Its IUPAC name is tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
PubChem CID161002187
Molecular FormulaC66H81BN4O14
Molecular Weight1165.20 g/mol
Exact Mass1164.58
IUPAC Nametert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
SMILESC=Cc1c(C(CCCOCc2ccccc2)CC(=O)OC(C)(C)C)noc1-c1cc(C(=O)C(C)(C)C)on1.CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(-c2cc(C(=O)C(C)(C)C)on2)c1C1COB(c2ccccc2)O1
InChIInChI=1S/C36H43BN2O8.C30H38N2O6/c1-35(2,3)34(41)28-21-27(38-46-28)33-31(29-23-43-37(45-29)26-17-11-8-12-18-26)32(39-47-33)25(20-30(40)44-36(4,5)6)16-13-19-42-22-24-14-9-7-10-15-24;1-8-22-26(32-38-27(22)23-18-24(37-31-23)28(34)29(2,3)4)21(17-25(33)36-30(5,6)7)15-12-16-35-19-20-13-10-9-11-14-20/h7-12,14-15,17-18,21,25,29H,13,16,19-20,22-23H2,1-6H3;8-11,13-14,18,21H,1,12,15-17,19H2,2-7H3/t25-,29?;/m0./s1
InChIKeyTWAKDSWFOGVYEB-NOTUAONXSA-N
XLogP13.87
TPSA227.78 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds25
Heavy Atoms85
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001165.20
LogP ≤ 513.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

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-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (CID 161002187) is tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is C=Cc1c(C(CCCOCc2ccccc2)CC(=O)OC(C)(C)C)noc1-c1cc(C(=O)C(C)(C)C)on1.CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(-c2cc(C(=O)C(C)(C)C)on2)c1C1COB(c2ccccc2)O1.
What is the InChIKey of tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The InChIKey is TWAKDSWFOGVYEB-NOTUAONXSA-N. The full InChI is InChI=1S/C36H43BN2O8.C30H38N2O6/c1-35(2,3)34(41)28-21-27(38-46-28)33-31(29-23-43-37(45-29)26-17-11-8-12-18-26)32(39-47-33)25(20-30(40)44-36(4,5)6)16-13-19-42-22-24-14-9-7-10-15-24;1-8-22-26(32-38-27(22)23-18-24(37-31-23)28(34)29(2,3)4)21(17-25(33)36-30(5,6)7)15-12-16-35-19-20-13-10-9-11-14-20/h7-12,14-15,17-18,21,25,29H,13,16,19-20,22-23H2,1-6H3;8-11,13-14,18,21H,1,12,15-17,19H2,2-7H3/t25-,29?;/m0./s1.
What are the key properties of tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate has a molecular weight of 1165.20 g/mol, XLogP of 13.87, 25 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate;tert-butyl (3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-(2-phenyl-1,3,2-dioxaborolan-4-yl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 161002187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).