1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate

C13H23NO4 — CID 85446642

IUPAC1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
SMILESCCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-6-9-7-10(11(15)17-5)14(8-9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeySGSLILITBICQHG-UHFFFAOYSA-N
MW257.33 g/mol
LogP2.19
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate (PubChem CID 85446642) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
PubChem CID85446642
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Name1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
SMILESCCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-6-9-7-10(11(15)17-5)14(8-9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3
InChIKeySGSLILITBICQHG-UHFFFAOYSA-N
XLogP2.19
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 86723602
tert-butyl (2S,4S)-2-acetyl-4-ethylpyrrolidine-1-carboxylate
CID 90244791
4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 67085688
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl 4-(2-aminoethyl)pyrrolidine-1,2-dicarboxylate
CID 118308470
1-O-tert-butyl 2-O-methyl (4S)-4-(2-bromoethoxy)pyrrolidine-1,2-dicarboxylate
CID 58331119
1-O-tert-butyl 2-O-methyl (2S,4R)-4-methanidylpyrrolidine-1,2-dicarboxylate;carbanide;yttrium
CID 59623801
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
1-O-tert-butyl 2-O-methyl (2R,4R)-4-propoxypyrrolidine-1,2-dicarboxylate
CID 153013955

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate (CID 85446642) is 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate is CCC1CC(C(=O)OC)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate?
The InChIKey is SGSLILITBICQHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4/c1-6-9-7-10(11(15)17-5)14(8-9)12(16)18-13(2,3)4/h9-10H,6-8H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate has a molecular weight of 257.33 g/mol, XLogP of 2.19, 2 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-ethylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 85446642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).