tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate

C16H27NO4 — CID 67716852

IUPACtert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate
SMILESC=CCC1OCC(C(C)CC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H27NO4/c1-7-9-13-14(18)17(15(19)21-16(4,5)6)12(10-20-13)11(3)8-2/h7,11-13H,1,8-10H2,2-6H3
InChIKeyRHVQWGKSHUKBSG-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.14
Rot. Bonds4

About tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate

tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate (PubChem CID 67716852) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate
PubChem CID67716852
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate
SMILESC=CCC1OCC(C(C)CC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C16H27NO4/c1-7-9-13-14(18)17(15(19)21-16(4,5)6)12(10-20-13)11(3)8-2/h7,11-13H,1,8-10H2,2-6H3
InChIKeyRHVQWGKSHUKBSG-UHFFFAOYSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate?
The IUPAC name of tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate (CID 67716852) is tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate?
The canonical SMILES for tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate is C=CCC1OCC(C(C)CC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate?
The InChIKey is RHVQWGKSHUKBSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-9-13-14(18)17(15(19)21-16(4,5)6)12(10-20-13)11(3)8-2/h7,11-13H,1,8-10H2,2-6H3.
What are the key properties of tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate?
tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-butan-2-yl-3-oxo-2-prop-2-enylmorpholine-4-carboxylate is sourced from PubChem (CID 67716852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).