tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

C24H33NO5 — CID 121340121

IUPACtert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(CO)c1C1CC1
InChIInChI=1S/C24H33NO5/c1-24(2,3)29-21(27)14-19(10-7-13-28-16-17-8-5-4-6-9-17)23-22(18-11-12-18)20(15-26)30-25-23/h4-6,8-9,18-19,26H,7,10-16H2,1-3H3/t19-/m0/s1
InChIKeySSGKIQHSOAVWQP-IBGZPJMESA-N
MW415.53 g/mol
LogP4.86
Rot. Bonds11

About tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate

tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (PubChem CID 121340121) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
PubChem CID121340121
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Nametert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
SMILESCC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(CO)c1C1CC1
InChIInChI=1S/C24H33NO5/c1-24(2,3)29-21(27)14-19(10-7-13-28-16-17-8-5-4-6-9-17)23-22(18-11-12-18)20(15-26)30-25-23/h4-6,8-9,18-19,26H,7,10-16H2,1-3H3/t19-/m0/s1
InChIKeySSGKIQHSOAVWQP-IBGZPJMESA-N
XLogP4.86
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.53
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[(Z)-N'-hydroxycarbamimidoyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137058993
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-[4-cyclopropyl-5-[5-(2-methylpropyl)-1,3-oxazol-2-yl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340172
tert-butyl (3S)-3-[5-(hydroxyiminomethyl)-4-iodo-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 137216403
tert-butyl (3S)-3-[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-5-yl]-6-phenylmethoxyhexanoate
CID 131747746
tert-butyl 3-[4-cyclopropyl-5-(4,4-dimethylpentyl)-1,2-oxazol-3-yl]-5-hydroxypentanoate
CID 71127364
tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate
CID 121345928
tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
CID 121340340
(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
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
tert-butyl (3S)-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate
CID 121340419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The IUPAC name of tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate (CID 121340121) is tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate.
What is the SMILES notation for tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The canonical SMILES for tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is CC(C)(C)OC(=O)C[C@H](CCCOCc1ccccc1)c1noc(CO)c1C1CC1.
What is the InChIKey of tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
The InChIKey is SSGKIQHSOAVWQP-IBGZPJMESA-N. The full InChI is InChI=1S/C24H33NO5/c1-24(2,3)29-21(27)14-19(10-7-13-28-16-17-8-5-4-6-9-17)23-22(18-11-12-18)20(15-26)30-25-23/h4-6,8-9,18-19,26H,7,10-16H2,1-3H3/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate?
tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate has a molecular weight of 415.53 g/mol, XLogP of 4.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[4-cyclopropyl-5-(hydroxymethyl)-1,2-oxazol-3-yl]-6-phenylmethoxyhexanoate is sourced from PubChem (CID 121340121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).