1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate

C12H20FNO4 — CID 123694667

IUPAC1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C)CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-11(2,3)18-10(16)14-7-8(13)6-12(14,4)9(15)17-5/h8H,6-7H2,1-5H3
InChIKeySTIFXDDZUNPDST-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.90
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 123694667) has the molecular formula C12H20FNO4 and a molecular weight of 261.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
PubChem CID123694667
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1(C)CC(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-11(2,3)18-10(16)14-7-8(13)6-12(14,4)9(15)17-5/h8H,6-7H2,1-5H3
InChIKeySTIFXDDZUNPDST-UHFFFAOYSA-N
XLogP1.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.29
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
CID 15212625
1-O-tert-butyl 2-O-methyl (2R,4R)-2-benzyl-4-fluoropyrrolidine-1,2-dicarboxylate
CID 101423756
1-O-tert-butyl 3-O-methyl (3R)-2,2-dimethylazetidine-1,3-dicarboxylate
CID 155290457
1-O-tert-butyl 3-O-methyl 5-fluoro-3-(trideuteriomethyl)piperidine-1,3-dicarboxylate
CID 177327200
4-(methoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123649695
5-O-tert-butyl 4-O-methyl (1S)-2-oxa-5-azabicyclo[2.2.1]heptane-4,5-dicarboxylate
CID 155905506
2-O-tert-butyl 5-O,5-O'-dimethyl 1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2,5,5-tricarboxylate
CID 14661831
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
2-O-benzyl 1-O-tert-butyl (2R,4R)-4-hydroxy-2-methylpyrrolidine-1,2-dicarboxylate
CID 16757422
tert-butyl (2R,4S)-4-hydroxy-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 125424082

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate (CID 123694667) is 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate is COC(=O)C1(C)CC(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is STIFXDDZUNPDST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-11(2,3)18-10(16)14-7-8(13)6-12(14,4)9(15)17-5/h8H,6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 261.29 g/mol, XLogP of 1.90, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl 4-fluoro-2-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 123694667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).