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

C12H20N2O5 — CID 175821206

IUPAC1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(N)C[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O5/c1-7-6-12(13,9(16)18-5)14(8(7)15)10(17)19-11(2,3)4/h7H,6,13H2,1-5H3/t7-,12+/m1/s1
InChIKeyFCSZFOZMFLANJO-KRTXAFLBSA-N
MW272.30 g/mol
LogP0.62
Rot. Bonds1

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

1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 175821206) has the molecular formula C12H20N2O5 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID175821206
Molecular FormulaC12H20N2O5
Molecular Weight272.30 g/mol
Exact Mass272.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@]1(N)C[C@@H](C)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H20N2O5/c1-7-6-12(13,9(16)18-5)14(8(7)15)10(17)19-11(2,3)4/h7H,6,13H2,1-5H3/t7-,12+/m1/s1
InChIKeyFCSZFOZMFLANJO-KRTXAFLBSA-N
XLogP0.62
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate (CID 175821206) is 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@]1(N)C[C@@H](C)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is FCSZFOZMFLANJO-KRTXAFLBSA-N. The full InChI is InChI=1S/C12H20N2O5/c1-7-6-12(13,9(16)18-5)14(8(7)15)10(17)19-11(2,3)4/h7H,6,13H2,1-5H3/t7-,12+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 272.30 g/mol, XLogP of 0.62, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 175821206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).