tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate

C12H17NO6 — CID 22837377

IUPACtert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate
SMILESCC(=O)O[C@H]1CC(=O)N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H17NO6/c1-7(14)18-8-5-9(15)13(11(8)17)6-10(16)19-12(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyUVKYIXXGPSSHQO-QMMMGPOBSA-N
MW271.27 g/mol
LogP0.02
Rot. Bonds3

About tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate

tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate (PubChem CID 22837377) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate
PubChem CID22837377
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Nametert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate
SMILESCC(=O)O[C@H]1CC(=O)N(CC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C12H17NO6/c1-7(14)18-8-5-9(15)13(11(8)17)6-10(16)19-12(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1
InChIKeyUVKYIXXGPSSHQO-QMMMGPOBSA-N
XLogP0.02
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Ethyl-2,5-dioxopyrrolidin-3-yl acetate
CID 16456053
2-Pyrrolidinone, 1-acetyl-4-(acetyloxy)-, (+-)-
CID 13202145
[(3S)-1-buta-2,3-dienyl-2,5-dioxopyrrolidin-3-yl] acetate
CID 14191050
(r)-1-Methyl-2,5-dioxopyrrolidin-3-yl acetate
CID 129823376
Methyl 2-(3-acetyloxy-2,5-dioxopyrrolidin-1-yl)acetate
CID 21681580
[1-(Cyanomethyl)-2,5-dioxopyrrolidin-3-yl] acetate
CID 21681581
Methyl 2-(4-acetyloxy-2-oxopyrrolidin-1-yl)acetate
CID 21681584
(S)-Ethyl (3-acetoxy-2,5-dioxopyrrolidin-1-YL)acetate
CID 53414786
Ethyl 2-(4-acetyloxy-2-oxopyrrolidin-1-yl)acetate
CID 12365606
2-[(3R,4R)-3,4-dimethoxy-2,5-dioxopyrrolidin-1-yl]acetic acid
CID 13261276
[1-(2-Chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate
CID 14097835
[(3S)-1-(2-chloro-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] acetate
CID 14097836

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate (CID 22837377) is tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate is CC(=O)O[C@H]1CC(=O)N(CC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate?
The InChIKey is UVKYIXXGPSSHQO-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H17NO6/c1-7(14)18-8-5-9(15)13(11(8)17)6-10(16)19-12(2,3)4/h8H,5-6H2,1-4H3/t8-/m0/s1.
What are the key properties of tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate?
tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate has a molecular weight of 271.27 g/mol, XLogP of 0.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S)-3-acetyloxy-2,5-dioxopyrrolidin-1-yl]acetate is sourced from PubChem (CID 22837377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).