1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate

C13H20FNO6 — CID 147068755

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCF)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO6/c1-13(2,3)21-12(18)15-8(11(17)19-4)7-9(10(15)16)20-6-5-14/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyBEPZRBIMQQUMBL-DTWKUNHWSA-N
MW305.30 g/mol
LogP1.05
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 147068755) has the molecular formula C13H20FNO6 and a molecular weight of 305.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID147068755
Molecular FormulaC13H20FNO6
Molecular Weight305.30 g/mol
Exact Mass305.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OCCF)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H20FNO6/c1-13(2,3)21-12(18)15-8(11(17)19-4)7-9(10(15)16)20-6-5-14/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyBEPZRBIMQQUMBL-DTWKUNHWSA-N
XLogP1.05
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.30
LogP ≤ 51.05
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 (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate (CID 147068755) is 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@@H](OCCF)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is BEPZRBIMQQUMBL-DTWKUNHWSA-N. The full InChI is InChI=1S/C13H20FNO6/c1-13(2,3)21-12(18)15-8(11(17)19-4)7-9(10(15)16)20-6-5-14/h8-9H,5-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 305.30 g/mol, XLogP of 1.05, 4 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 (2S,4R)-4-(2-fluoroethoxy)-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 147068755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).