1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate

C17H28FNO6 — CID 58240582

IUPAC1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OCCCCCCF)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28FNO6/c1-17(2,3)25-16(22)19-12(15(21)23-4)11-13(14(19)20)24-10-8-6-5-7-9-18/h12-13H,5-11H2,1-4H3
InChIKeyDWNWGZRENVWTFX-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.61
Rot. Bonds8

About 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 58240582) has the molecular formula C17H28FNO6 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID58240582
Molecular FormulaC17H28FNO6
Molecular Weight361.41 g/mol
Exact Mass361.19
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OCCCCCCF)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28FNO6/c1-17(2,3)25-16(22)19-12(15(21)23-4)11-13(14(19)20)24-10-8-6-5-7-9-18/h12-13H,5-11H2,1-4H3
InChIKeyDWNWGZRENVWTFX-UHFFFAOYSA-N
XLogP2.61
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.61
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 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate (CID 58240582) is 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(OCCCCCCF)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is DWNWGZRENVWTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FNO6/c1-17(2,3)25-16(22)19-12(15(21)23-4)11-13(14(19)20)24-10-8-6-5-7-9-18/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 361.41 g/mol, XLogP of 2.61, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-(6-fluorohexoxy)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58240582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).