1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate

C12H22NO5+ — CID 57287398

IUPAC1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate
SMILESCOC(=O)[N@+]1(C(=O)OC(C)(C)C)CC[C@@H](O)[C@H]1C
InChIInChI=1S/C12H22NO5/c1-8-9(14)6-7-13(8,10(15)17-5)11(16)18-12(2,3)4/h8-9,14H,6-7H2,1-5H3/q+1/t8-,9-,13+/m1/s1
InChIKeyXLKKZESFRMWFQF-KKFJDGPESA-N
MW260.31 g/mol
LogP1.66
Rot. Bonds

About 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate

1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate (PubChem CID 57287398) has the molecular formula C12H22NO5+ and a molecular weight of 260.31 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate
PubChem CID57287398
Molecular FormulaC12H22NO5+
Molecular Weight260.31 g/mol
Exact Mass260.15
IUPAC Name1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate
SMILESCOC(=O)[N@+]1(C(=O)OC(C)(C)C)CC[C@@H](O)[C@H]1C
InChIInChI=1S/C12H22NO5/c1-8-9(14)6-7-13(8,10(15)17-5)11(16)18-12(2,3)4/h8-9,14H,6-7H2,1-5H3/q+1/t8-,9-,13+/m1/s1
InChIKeyXLKKZESFRMWFQF-KKFJDGPESA-N
XLogP1.66
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate (CID 57287398) is 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate is COC(=O)[N@+]1(C(=O)OC(C)(C)C)CC[C@@H](O)[C@H]1C.
What is the InChIKey of 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate?
The InChIKey is XLKKZESFRMWFQF-KKFJDGPESA-N. The full InChI is InChI=1S/C12H22NO5/c1-8-9(14)6-7-13(8,10(15)17-5)11(16)18-12(2,3)4/h8-9,14H,6-7H2,1-5H3/q+1/t8-,9-,13+/m1/s1.
What are the key properties of 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate?
1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate has a molecular weight of 260.31 g/mol, XLogP of 1.66, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-methyl (1S,2R,3R)-3-hydroxy-2-methylpyrrolidin-1-ium-1,1-dicarboxylate is sourced from PubChem (CID 57287398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).