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

C13H21NO6 — CID 15222304

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-8(15)19-9-6-10(11(16)18-5)14(7-9)12(17)20-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyOPSHKGZHJLNOAR-UWVGGRQHSA-N
MW287.31 g/mol
LogP1.10
Rot. Bonds2

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

1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate (PubChem CID 15222304) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
PubChem CID15222304
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO6/c1-8(15)19-9-6-10(11(16)18-5)14(7-9)12(17)20-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10-/m0/s1
InChIKeyOPSHKGZHJLNOAR-UWVGGRQHSA-N
XLogP1.10
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 51.10
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,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate (CID 15222304) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate?
The InChIKey is OPSHKGZHJLNOAR-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO6/c1-8(15)19-9-6-10(11(16)18-5)14(7-9)12(17)20-13(2,3)4/h9-10H,6-7H2,1-5H3/t9-,10-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate has a molecular weight of 287.31 g/mol, XLogP of 1.10, 2 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,4S)-4-acetyloxypyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15222304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).