1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate

C12H21NO4 — CID 11791382

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8-6-7-9(10(14)16-5)13(8)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyCWQIDHPEFHHXEO-BDAKNGLRSA-N
MW243.30 g/mol
LogP1.95
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate (PubChem CID 11791382) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate
PubChem CID11791382
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO4/c1-8-6-7-9(10(14)16-5)13(8)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1
InChIKeyCWQIDHPEFHHXEO-BDAKNGLRSA-N
XLogP1.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate (CID 11791382) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate?
The InChIKey is CWQIDHPEFHHXEO-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H21NO4/c1-8-6-7-9(10(14)16-5)13(8)11(15)17-12(2,3)4/h8-9H,6-7H2,1-5H3/t8-,9+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.95, 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 (2S,5R)-5-methylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 11791382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).