4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate

C14H23NO5 — CID 59389230

IUPAC4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate
SMILESC=CC[C@@H]1COC[C@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-6-7-10-8-19-9-11(12(16)18-5)15(10)13(17)20-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m1/s1
InChIKeyPTGIECWPMAXWPL-GHMZBOCLSA-N
MW285.34 g/mol
LogP1.74
Rot. Bonds3

About 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate

4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate (PubChem CID 59389230) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate
PubChem CID59389230
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate
SMILESC=CC[C@@H]1COC[C@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO5/c1-6-7-10-8-19-9-11(12(16)18-5)15(10)13(17)20-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m1/s1
InChIKeyPTGIECWPMAXWPL-GHMZBOCLSA-N
XLogP1.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate (CID 59389230) is 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate is C=CC[C@@H]1COC[C@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate?
The InChIKey is PTGIECWPMAXWPL-GHMZBOCLSA-N. The full InChI is InChI=1S/C14H23NO5/c1-6-7-10-8-19-9-11(12(16)18-5)15(10)13(17)20-14(2,3)4/h6,10-11H,1,7-9H2,2-5H3/t10-,11-/m1/s1.
What are the key properties of 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate?
4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 3-O-methyl (3R,5R)-5-prop-2-enylmorpholine-3,4-dicarboxylate is sourced from PubChem (CID 59389230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).