4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate

C14H21F2NO6 — CID 178160621

IUPAC4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate
SMILESCCC(F)(F)C1CN(C(=O)OC(C)(C)C)C(=O)C(C(=O)OC)O1
InChIInChI=1S/C14H21F2NO6/c1-6-14(15,16)8-7-17(12(20)23-13(2,3)4)10(18)9(22-8)11(19)21-5/h8-9H,6-7H2,1-5H3
InChIKeyRPLDZAPHVUMQML-UHFFFAOYSA-N
MW337.32 g/mol
LogP1.74
Rot. Bonds3

About 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate

4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate (PubChem CID 178160621) has the molecular formula C14H21F2NO6 and a molecular weight of 337.32 g/mol. Its IUPAC name is 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate
PubChem CID178160621
Molecular FormulaC14H21F2NO6
Molecular Weight337.32 g/mol
Exact Mass337.13
IUPAC Name4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate
SMILESCCC(F)(F)C1CN(C(=O)OC(C)(C)C)C(=O)C(C(=O)OC)O1
InChIInChI=1S/C14H21F2NO6/c1-6-14(15,16)8-7-17(12(20)23-13(2,3)4)10(18)9(22-8)11(19)21-5/h8-9H,6-7H2,1-5H3
InChIKeyRPLDZAPHVUMQML-UHFFFAOYSA-N
XLogP1.74
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.32
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate (CID 178160621) is 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate is CCC(F)(F)C1CN(C(=O)OC(C)(C)C)C(=O)C(C(=O)OC)O1.
What is the InChIKey of 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate?
The InChIKey is RPLDZAPHVUMQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2NO6/c1-6-14(15,16)8-7-17(12(20)23-13(2,3)4)10(18)9(22-8)11(19)21-5/h8-9H,6-7H2,1-5H3.
What are the key properties of 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate?
4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate has a molecular weight of 337.32 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 2-O-methyl 6-(1,1-difluoropropyl)-3-oxomorpholine-2,4-dicarboxylate is sourced from PubChem (CID 178160621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).