tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate

C21H32N2O4 — CID 121345928

IUPACtert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate
SMILESCCCCOCCCC(CC(=O)OC(C)(C)C)c1noc(C#N)c1C1CC1
InChIInChI=1S/C21H32N2O4/c1-5-6-11-25-12-7-8-16(13-18(24)26-21(2,3)4)20-19(15-9-10-15)17(14-22)27-23-20/h15-16H,5-13H2,1-4H3
InChIKeyXKEAUNOHPHGMET-UHFFFAOYSA-N
MW376.50 g/mol
LogP4.84
Rot. Bonds11

About tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate

tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate (PubChem CID 121345928) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate.

Molecular Properties

Compound Nametert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate
PubChem CID121345928
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Nametert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate
SMILESCCCCOCCCC(CC(=O)OC(C)(C)C)c1noc(C#N)c1C1CC1
InChIInChI=1S/C21H32N2O4/c1-5-6-11-25-12-7-8-16(13-18(24)26-21(2,3)4)20-19(15-9-10-15)17(14-22)27-23-20/h15-16H,5-13H2,1-4H3
InChIKeyXKEAUNOHPHGMET-UHFFFAOYSA-N
XLogP4.84
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate?
The IUPAC name of tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate (CID 121345928) is tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate.
What is the SMILES notation for tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate?
The canonical SMILES for tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate is CCCCOCCCC(CC(=O)OC(C)(C)C)c1noc(C#N)c1C1CC1.
What is the InChIKey of tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate?
The InChIKey is XKEAUNOHPHGMET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-5-6-11-25-12-7-8-16(13-18(24)26-21(2,3)4)20-19(15-9-10-15)17(14-22)27-23-20/h15-16H,5-13H2,1-4H3.
What are the key properties of tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate?
tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate has a molecular weight of 376.50 g/mol, XLogP of 4.84, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-6-butoxy-3-(5-cyano-4-cyclopropyl-1,2-oxazol-3-yl)hexanoate is sourced from PubChem (CID 121345928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).