1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate

C19H33NO6 — CID 14127125

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCCC(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO6/c1-9-12(15(21)25-18(2,3)4)13-10-11-14(16(22)24-8)20(13)17(23)26-19(5,6)7/h12-14H,9-11H2,1-8H3/t12?,13-,14+/m1/s1
InChIKeyMHDLQAHQGCCNOR-IUZLNWEFSA-N
MW371.47 g/mol
LogP3.30
Rot. Bonds4

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate (PubChem CID 14127125) has the molecular formula C19H33NO6 and a molecular weight of 371.47 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
PubChem CID14127125
Molecular FormulaC19H33NO6
Molecular Weight371.47 g/mol
Exact Mass371.23
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate
SMILESCCC(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H33NO6/c1-9-12(15(21)25-18(2,3)4)13-10-11-14(16(22)24-8)20(13)17(23)26-19(5,6)7/h12-14H,9-11H2,1-8H3/t12?,13-,14+/m1/s1
InChIKeyMHDLQAHQGCCNOR-IUZLNWEFSA-N
XLogP3.30
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.47
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate (CID 14127125) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate is CCC(C(=O)OC(C)(C)C)[C@H]1CC[C@@H](C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is MHDLQAHQGCCNOR-IUZLNWEFSA-N. The full InChI is InChI=1S/C19H33NO6/c1-9-12(15(21)25-18(2,3)4)13-10-11-14(16(22)24-8)20(13)17(23)26-19(5,6)7/h12-14H,9-11H2,1-8H3/t12?,13-,14+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 371.47 g/mol, XLogP of 3.30, 4 rotatable bonds, 0 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,5R)-5-[1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 14127125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).