1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate

C12H19NO5 — CID 10967129

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4/h7-8H,6H2,1-5H3/t7-,8-/m0/s1
InChIKeyYTLCHNBFNGFDSD-YUMQZZPRSA-N
MW257.29 g/mol
LogP1.33
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 10967129) 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 (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID10967129
Molecular FormulaC12H19NO5
Molecular Weight257.29 g/mol
Exact Mass257.13
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H19NO5/c1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4/h7-8H,6H2,1-5H3/t7-,8-/m0/s1
InChIKeyYTLCHNBFNGFDSD-YUMQZZPRSA-N
XLogP1.33
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 ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 10967129) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is YTLCHNBFNGFDSD-YUMQZZPRSA-N. The full InChI is InChI=1S/C12H19NO5/c1-7-6-8(10(15)17-5)13(9(7)14)11(16)18-12(2,3)4/h7-8H,6H2,1-5H3/t7-,8-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 257.29 g/mol, XLogP of 1.33, 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 (2S,4S)-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 10967129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).