5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate

C30H36N2O7 — CID 121340151

IUPAC5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CC(=O)OCc1ccccc1)c1noc(-c2cc(C(=O)C(C)(C)C)on2)c1C1CC1
InChIInChI=1S/C30H36N2O7/c1-29(2,3)28(35)22-16-21(31-38-22)27-25(19-12-13-19)26(32-39-27)20(15-24(34)37-30(4,5)6)14-23(33)36-17-18-10-8-7-9-11-18/h7-11,16,19-20H,12-15,17H2,1-6H3/t20-/m1/s1
InChIKeyCRRZLBBDWOEWMW-HXUWFJFHSA-N
MW536.63 g/mol
LogP6.38
Rot. Bonds10

About 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate

5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate (PubChem CID 121340151) has the molecular formula C30H36N2O7 and a molecular weight of 536.63 g/mol. Its IUPAC name is 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate.

Molecular Properties

Compound Name5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate
PubChem CID121340151
Molecular FormulaC30H36N2O7
Molecular Weight536.63 g/mol
Exact Mass536.25
IUPAC Name5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate
SMILESCC(C)(C)OC(=O)C[C@@H](CC(=O)OCc1ccccc1)c1noc(-c2cc(C(=O)C(C)(C)C)on2)c1C1CC1
InChIInChI=1S/C30H36N2O7/c1-29(2,3)28(35)22-16-21(31-38-22)27-25(19-12-13-19)26(32-39-27)20(15-24(34)37-30(4,5)6)14-23(33)36-17-18-10-8-7-9-11-18/h7-11,16,19-20H,12-15,17H2,1-6H3/t20-/m1/s1
InChIKeyCRRZLBBDWOEWMW-HXUWFJFHSA-N
XLogP6.38
TPSA121.73 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.63
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate with MolForge

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Related Compounds

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
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
tert-butyl (3S)-3-[4-cyclopropyl-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340121
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-[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-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340172
(3S)-3-[5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-4-ethenyl-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoic acid
CID 121333575
3-O-benzyl 1-O-tert-butyl (2R)-2-[2-[5-(C-chloro-N-hydroxycarbonimidoyl)-4-cyclopropyl-1,2-oxazol-3-yl]butyl]propanedioate
CID 137216409
tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 131747746
tert-butyl 5-[tert-butyl(diphenyl)silyl]oxy-3-[4-cyclopropyl-5-[3-(2-methylpropyl)cyclobutyl]-1,2-oxazol-3-yl]pentanoate
CID 71127323
(3S)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]-6-hydroxyhexanoic acid
CID 121333530

Frequently Asked Questions

What is the IUPAC name of 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate?
The IUPAC name of 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate (CID 121340151) is 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate.
What is the SMILES notation for 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate?
The canonical SMILES for 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate is CC(C)(C)OC(=O)C[C@@H](CC(=O)OCc1ccccc1)c1noc(-c2cc(C(=O)C(C)(C)C)on2)c1C1CC1.
What is the InChIKey of 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate?
The InChIKey is CRRZLBBDWOEWMW-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H36N2O7/c1-29(2,3)28(35)22-16-21(31-38-22)27-25(19-12-13-19)26(32-39-27)20(15-24(34)37-30(4,5)6)14-23(33)36-17-18-10-8-7-9-11-18/h7-11,16,19-20H,12-15,17H2,1-6H3/t20-/m1/s1.
What are the key properties of 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate?
5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate has a molecular weight of 536.63 g/mol, XLogP of 6.38, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-benzyl 1-O-tert-butyl (3R)-3-[4-cyclopropyl-5-[5-(2,2-dimethylpropanoyl)-1,2-oxazol-3-yl]-1,2-oxazol-3-yl]pentanedioate is sourced from PubChem (CID 121340151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).