tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate

C23H39NO5 — CID 121340421

IUPACtert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate
SMILESCOCC(C)(C)CC1CC(c2cc([C@@H](CCCO)CC(=O)OC(C)(C)C)no2)C1
InChIInChI=1S/C23H39NO5/c1-22(2,3)28-21(26)12-17(8-7-9-25)19-13-20(29-24-19)18-10-16(11-18)14-23(4,5)15-27-6/h13,16-18,25H,7-12,14-15H2,1-6H3/t16?,17-,18?/m0/s1
InChIKeyWFMVYQFGWYZUKB-ADKAHSJRSA-N
MW409.57 g/mol
LogP4.82
Rot. Bonds11

About tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate

tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate (PubChem CID 121340421) has the molecular formula C23H39NO5 and a molecular weight of 409.57 g/mol. Its IUPAC name is tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate
PubChem CID121340421
Molecular FormulaC23H39NO5
Molecular Weight409.57 g/mol
Exact Mass409.28
IUPAC Nametert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate
SMILESCOCC(C)(C)CC1CC(c2cc([C@@H](CCCO)CC(=O)OC(C)(C)C)no2)C1
InChIInChI=1S/C23H39NO5/c1-22(2,3)28-21(26)12-17(8-7-9-25)19-13-20(29-24-19)18-10-16(11-18)14-23(4,5)15-27-6/h13,16-18,25H,7-12,14-15H2,1-6H3/t16?,17-,18?/m0/s1
InChIKeyWFMVYQFGWYZUKB-ADKAHSJRSA-N
XLogP4.82
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.57
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate?
The IUPAC name of tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate (CID 121340421) is tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate?
The canonical SMILES for tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate is COCC(C)(C)CC1CC(c2cc([C@@H](CCCO)CC(=O)OC(C)(C)C)no2)C1.
What is the InChIKey of tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate?
The InChIKey is WFMVYQFGWYZUKB-ADKAHSJRSA-N. The full InChI is InChI=1S/C23H39NO5/c1-22(2,3)28-21(26)12-17(8-7-9-25)19-13-20(29-24-19)18-10-16(11-18)14-23(4,5)15-27-6/h13,16-18,25H,7-12,14-15H2,1-6H3/t16?,17-,18?/m0/s1.
What are the key properties of tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate?
tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate has a molecular weight of 409.57 g/mol, XLogP of 4.82, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-hydroxy-3-[5-[3-(3-methoxy-2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]hexanoate is sourced from PubChem (CID 121340421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).