3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate

C11H19NO4 — CID 141137562

IUPAC3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)C1CNCC1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)8-6-12-5-7(8)9(13)15-4/h7-8,12H,5-6H2,1-4H3
InChIKeyQYOBXQUHWUIWBY-UHFFFAOYSA-N
MW229.28 g/mol
LogP0.34
Rot. Bonds2

About 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate

3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate (PubChem CID 141137562) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
PubChem CID141137562
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Name3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
SMILESCOC(=O)C1CNCC1C(=O)OC(C)(C)C
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)8-6-12-5-7(8)9(13)15-4/h7-8,12H,5-6H2,1-4H3
InChIKeyQYOBXQUHWUIWBY-UHFFFAOYSA-N
XLogP0.34
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

trans-1-O-tert-butyl 2-O-methyl (1R,2R)-cyclopentane-1,2-dicarboxylate
CID 70286212
4-O-tert-butyl 2-O-methyl bicyclo[3.1.0]hexane-2,4-dicarboxylate
CID 53488450
methyl (3R,4S)-4-methylpyrrolidine-3-carboxylate;hydrochloride
CID 131632354
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516
3-O-ethyl 4-O-methyl pyrrolidine-3,4-dicarboxylate
CID 141137561
methyl (3R,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 96884692
tert-butyl 4-hydroxypiperidine-3-carboxylate
CID 105453621
tert-butyl 3-methylpiperidine-4-carboxylate
CID 3356505
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835
tert-butyl 3-azabicyclo[3.2.1]oct-6-ene-8-carboxylate
CID 176874445
methyl 4-methylpiperidine-3-carboxylate
CID 45043143
tert-butyl (3R,4R)-3-hydroxypiperidine-4-carboxylate
CID 96860128

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate (CID 141137562) is 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate is COC(=O)C1CNCC1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate?
The InChIKey is QYOBXQUHWUIWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)8-6-12-5-7(8)9(13)15-4/h7-8,12H,5-6H2,1-4H3.
What are the key properties of 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate has a molecular weight of 229.28 g/mol, XLogP of 0.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-methyl pyrrolidine-3,4-dicarboxylate is sourced from PubChem (CID 141137562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).