tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate

C13H19NO4 — CID 134857582

IUPACtert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-8(2)11(12(17)18-13(3,4)5)14-9(15)6-7-10(14)16/h6-8,11H,1-5H3/t11-/m0/s1
InChIKeyIKNLECYNFKBCHM-NSHDSACASA-N
MW253.30 g/mol
LogP1.28
Rot. Bonds3

About tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate

tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate (PubChem CID 134857582) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
PubChem CID134857582
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nametert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
SMILESCC(C)[C@@H](C(=O)OC(C)(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-8(2)11(12(17)18-13(3,4)5)14-9(15)6-7-10(14)16/h6-8,11H,1-5H3/t11-/m0/s1
InChIKeyIKNLECYNFKBCHM-NSHDSACASA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate?
The IUPAC name of tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate (CID 134857582) is tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate.
What is the SMILES notation for tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate?
The canonical SMILES for tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate is CC(C)[C@@H](C(=O)OC(C)(C)C)N1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate?
The InChIKey is IKNLECYNFKBCHM-NSHDSACASA-N. The full InChI is InChI=1S/C13H19NO4/c1-8(2)11(12(17)18-13(3,4)5)14-9(15)6-7-10(14)16/h6-8,11H,1-5H3/t11-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate?
tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate has a molecular weight of 253.30 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate is sourced from PubChem (CID 134857582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).