1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane

C13H25NO4 — CID 143353751

IUPAC1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4.C2H6/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;1-2/h8H,5-7H2,1-4H3;1-2H3
InChIKeyAYOONKZRDUKRGE-UHFFFAOYSA-N
MW259.35 g/mol
LogP2.59
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane

1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane (PubChem CID 143353751) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
PubChem CID143353751
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Name1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
SMILESCC.COC(=O)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4.C2H6/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;1-2/h8H,5-7H2,1-4H3;1-2H3
InChIKeyAYOONKZRDUKRGE-UHFFFAOYSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate;methane;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 144826606
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]piperidine-4-carboxylate
CID 94014523
sodium tris[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy]boranuide
CID 23679383
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
CID 71904508
tert-butyl (2S)-2-(hydroxycarbamoyl)pyrrolidine-1-carboxylate
CID 14471857
tert-butyl 2-(2,2-dimethylpropanoyl)pyrrolidine-1-carboxylate
CID 15309799
tert-butyl (2S)-2-carbonofluoridoylpyrrolidine-1-carboxylate
CID 10878587
CID 155769942
CID 155769942
tert-butyl (2S)-2-(3-methoxy-3-oxopropanoyl)pyrrolidine-1-carboxylate
CID 72698658
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane?
The IUPAC name of 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane (CID 143353751) is 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane is CC.COC(=O)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane?
The InChIKey is AYOONKZRDUKRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4.C2H6/c1-11(2,3)16-10(14)12-7-5-6-8(12)9(13)15-4;1-2/h8H,5-7H2,1-4H3;1-2H3.
What are the key properties of 1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane?
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane has a molecular weight of 259.35 g/mol, XLogP of 2.59, 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 pyrrolidine-1,2-dicarboxylate;ethane is sourced from PubChem (CID 143353751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).