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

C13H19NO7 — CID 15516198

IUPAC1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO7/c1-7(15)20-9-6-8(11(17)19-5)14(10(9)16)12(18)21-13(2,3)4/h8-9H,6H2,1-5H3/t8-,9-/m0/s1
InChIKeyRHEQUDWGMKKFLV-IUCAKERBSA-N
MW301.30 g/mol
LogP0.63
Rot. Bonds2

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

1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate (PubChem CID 15516198) has the molecular formula C13H19NO7 and a molecular weight of 301.30 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
PubChem CID15516198
Molecular FormulaC13H19NO7
Molecular Weight301.30 g/mol
Exact Mass301.12
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C13H19NO7/c1-7(15)20-9-6-8(11(17)19-5)14(10(9)16)12(18)21-13(2,3)4/h8-9H,6H2,1-5H3/t8-,9-/m0/s1
InChIKeyRHEQUDWGMKKFLV-IUCAKERBSA-N
XLogP0.63
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.30
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate (CID 15516198) is 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
The InChIKey is RHEQUDWGMKKFLV-IUCAKERBSA-N. The full InChI is InChI=1S/C13H19NO7/c1-7(15)20-9-6-8(11(17)19-5)14(10(9)16)12(18)21-13(2,3)4/h8-9H,6H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate has a molecular weight of 301.30 g/mol, XLogP of 0.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,4S)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 15516198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).