dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate

C9H13F2NO4 — CID 126560666

IUPACdimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)N1CC(F)(F)CC1(C)C(=O)OC
InChIInChI=1S/C9H13F2NO4/c1-8(6(13)15-2)4-9(10,11)5-12(8)7(14)16-3/h4-5H2,1-3H3
InChIKeyUBHRQOZSFIVLIO-UHFFFAOYSA-N
MW237.20 g/mol
LogP1.03
Rot. Bonds1

About dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate

dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 126560666) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID126560666
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Namedimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)N1CC(F)(F)CC1(C)C(=O)OC
InChIInChI=1S/C9H13F2NO4/c1-8(6(13)15-2)4-9(10,11)5-12(8)7(14)16-3/h4-5H2,1-3H3
InChIKeyUBHRQOZSFIVLIO-UHFFFAOYSA-N
XLogP1.03
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate (CID 126560666) is dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate is COC(=O)N1CC(F)(F)CC1(C)C(=O)OC.
What is the InChIKey of dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is UBHRQOZSFIVLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-8(6(13)15-2)4-9(10,11)5-12(8)7(14)16-3/h4-5H2,1-3H3.
What are the key properties of dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate?
dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 237.20 g/mol, XLogP of 1.03, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,4-difluoro-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 126560666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).