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

C10H13NO4 — CID 11499467

IUPACmethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-6(2)9(10(14)15-3)11-7(12)4-5-8(11)13/h4-6,9H,1-3H3/t9-/m0/s1
InChIKeyCMOSGSUJAGELKD-VIFPVBQESA-N
MW211.22 g/mol
LogP0.11
Rot. Bonds3

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

methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate (PubChem CID 11499467) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
PubChem CID11499467
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
SMILESCOC(=O)[C@H](C(C)C)N1C(=O)C=CC1=O
InChIInChI=1S/C10H13NO4/c1-6(2)9(10(14)15-3)11-7(12)4-5-8(11)13/h4-6,9H,1-3H3/t9-/m0/s1
InChIKeyCMOSGSUJAGELKD-VIFPVBQESA-N
XLogP0.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.11
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 methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate?
The IUPAC name of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate (CID 11499467) is methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate.
What is the SMILES notation for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate?
The canonical SMILES for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate is COC(=O)[C@H](C(C)C)N1C(=O)C=CC1=O.
What is the InChIKey of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate?
The InChIKey is CMOSGSUJAGELKD-VIFPVBQESA-N. The full InChI is InChI=1S/C10H13NO4/c1-6(2)9(10(14)15-3)11-7(12)4-5-8(11)13/h4-6,9H,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate?
methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate has a molecular weight of 211.22 g/mol, XLogP of 0.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate is sourced from PubChem (CID 11499467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).