1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate

C12H20FNO4 — CID 138112997

IUPAC1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(F)C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-7-8(13)6-9(10(15)17-5)14(7)11(16)18-12(2,3)4/h7-9H,6H2,1-5H3
InChIKeyDWKRYBXQNLRIKM-UHFFFAOYSA-N
MW261.29 g/mol
LogP1.90
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 138112997) 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-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID138112997
Molecular FormulaC12H20FNO4
Molecular Weight261.29 g/mol
Exact Mass261.14
IUPAC Name1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1CC(F)C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20FNO4/c1-7-8(13)6-9(10(15)17-5)14(7)11(16)18-12(2,3)4/h7-9H,6H2,1-5H3
InChIKeyDWKRYBXQNLRIKM-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

(2S,4S)-1-((tert-butoxy)carbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 2756017
1-Tert-butyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 394147
N-Boc-4,4-difluoro-L-proline methyl ester
CID 11129200
Boc-L-Pro-Ome
CID 1277666
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 12043048
Boc-DL-Proline ethyl ester
CID 12195585
(5S)-1-(tert-Butoxycarbonyl)-5-methyl-L-proline
CID 15516206
rac-(2R,5S)-1-[(tert-butoxy)carbonyl]-5-(trifluoromethyl)pyrrolidine-2-carboxylic acid
CID 124676266
(2R,4R)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 9877997
(2R,4S)-1-(tert-Butoxycarbonyl)-4-fluoropyrrolidine-2-carboxylic acid
CID 9942734
1,2-Di-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 11149935
(2S,4R)-1-tert-Butyl 2-methyl 4-fluoropyrrolidine-1,2-dicarboxylate
CID 11806976

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate (CID 138112997) is 1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate is COC(=O)C1CC(F)C(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is DWKRYBXQNLRIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20FNO4/c1-7-8(13)6-9(10(15)17-5)14(7)11(16)18-12(2,3)4/h7-9H,6H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-fluoro-5-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-fluoro-5-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-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 138112997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).