3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate

C12H19NO4 — CID 94881346

IUPAC3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESCC(C)CCOC(=O)[C@H](C)N1C(=O)CCC1=O
InChIInChI=1S/C12H19NO4/c1-8(2)6-7-17-12(16)9(3)13-10(14)4-5-11(13)15/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyHSGXRMVGORCALX-VIFPVBQESA-N
MW241.29 g/mol
LogP1.11
Rot. Bonds5

About 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate

3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate (PubChem CID 94881346) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate.

Molecular Properties

Compound Name3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
PubChem CID94881346
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate
SMILESCC(C)CCOC(=O)[C@H](C)N1C(=O)CCC1=O
InChIInChI=1S/C12H19NO4/c1-8(2)6-7-17-12(16)9(3)13-10(14)4-5-11(13)15/h8-9H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyHSGXRMVGORCALX-VIFPVBQESA-N
XLogP1.11
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.11
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 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate?
The IUPAC name of 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate (CID 94881346) is 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate.
What is the SMILES notation for 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate?
The canonical SMILES for 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate is CC(C)CCOC(=O)[C@H](C)N1C(=O)CCC1=O.
What is the InChIKey of 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate?
The InChIKey is HSGXRMVGORCALX-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(2)6-7-17-12(16)9(3)13-10(14)4-5-11(13)15/h8-9H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate?
3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate has a molecular weight of 241.29 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl (2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoate is sourced from PubChem (CID 94881346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).