1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate

C12H19NO5 — CID 70276073

IUPAC1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(=O)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-7-6-8(14)9(10(15)17-5)13(7)11(16)18-12(2,3)4/h7,9H,6H2,1-5H3/t7-,9?/m1/s1
InChIKeyRAQZTWLXNPXYFG-YOXFSPIKSA-N
MW257.29 g/mol
LogP1.13
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 70276073) has the molecular formula C12H19NO5 and a molecular weight of 257.29 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
PubChem CID70276073
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)C1C(=O)C[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-7-6-8(14)9(10(15)17-5)13(7)11(16)18-12(2,3)4/h7,9H,6H2,1-5H3/t7-,9?/m1/s1
InChIKeyRAQZTWLXNPXYFG-YOXFSPIKSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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(2S,5S)-5-methyl-3-methylidene-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
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1-O-tert-butyl 2-O-methyl (2S,4S,5R)-4,5-dimethylpyrrolidine-1,2-dicarboxylate
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tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
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2-O-tert-butyl 3-O-methyl (3S,6S)-6-methyl-2-azabicyclo[2.2.1]heptane-2,3-dicarboxylate
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1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
tert-butyl 2,4-dimethyl-3-oxoazetidine-1-carboxylate
CID 135392142
1-O-tert-butyl 2-O,5-O-dimethyl 2,5-dihydropyrrole-1,2,5-tricarboxylate
CID 11414924
8-O-tert-butyl 6-O-methyl (1S,5S,6R)-2-oxo-8-azabicyclo[3.2.1]octane-6,8-dicarboxylate
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1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate (CID 70276073) is 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate is COC(=O)C1C(=O)C[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is RAQZTWLXNPXYFG-YOXFSPIKSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7-6-8(14)9(10(15)17-5)13(7)11(16)18-12(2,3)4/h7,9H,6H2,1-5H3/t7-,9?/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.13, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (5R)-5-methyl-3-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 70276073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).