1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate

C15H22FNO6 — CID 76712083

IUPAC1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OC2CC(F)C2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22FNO6/c1-15(2,3)23-14(20)17-10(13(19)21-4)7-11(12(17)18)22-9-5-8(16)6-9/h8-11H,5-7H2,1-4H3
InChIKeyYGYVKMAEXMIZEO-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.58
Rot. Bonds3

About 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 76712083) has the molecular formula C15H22FNO6 and a molecular weight of 331.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID76712083
Molecular FormulaC15H22FNO6
Molecular Weight331.34 g/mol
Exact Mass331.14
IUPAC Name1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(OC2CC(F)C2)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H22FNO6/c1-15(2,3)23-14(20)17-10(13(19)21-4)7-11(12(17)18)22-9-5-8(16)6-9/h8-11H,5-7H2,1-4H3
InChIKeyYGYVKMAEXMIZEO-UHFFFAOYSA-N
XLogP1.58
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate (CID 76712083) is 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(OC2CC(F)C2)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is YGYVKMAEXMIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO6/c1-15(2,3)23-14(20)17-10(13(19)21-4)7-11(12(17)18)22-9-5-8(16)6-9/h8-11H,5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 331.34 g/mol, XLogP of 1.58, 3 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-(3-fluorocyclobutyl)oxy-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 76712083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).