methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate

C12H19NO3 — CID 5370218

IUPACmethyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate
SMILESCOC(=O)CC(C)(C)C(=O)/C=C1\CCCN1
InChIInChI=1S/C12H19NO3/c1-12(2,8-11(15)16-3)10(14)7-9-5-4-6-13-9/h7,13H,4-6,8H2,1-3H3/b9-7+
InChIKeyNDWJPVIXHHXBQY-VQHVLOKHSA-N
MW225.29 g/mol
LogP1.41
Rot. Bonds4

About methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate

methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate (PubChem CID 5370218) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate.

Molecular Properties

Compound Namemethyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate
PubChem CID5370218
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate
SMILESCOC(=O)CC(C)(C)C(=O)/C=C1\CCCN1
InChIInChI=1S/C12H19NO3/c1-12(2,8-11(15)16-3)10(14)7-9-5-4-6-13-9/h7,13H,4-6,8H2,1-3H3/b9-7+
InChIKeyNDWJPVIXHHXBQY-VQHVLOKHSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate?
The IUPAC name of methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate (CID 5370218) is methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate.
What is the SMILES notation for methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate?
The canonical SMILES for methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate is COC(=O)CC(C)(C)C(=O)/C=C1\CCCN1.
What is the InChIKey of methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate?
The InChIKey is NDWJPVIXHHXBQY-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,8-11(15)16-3)10(14)7-9-5-4-6-13-9/h7,13H,4-6,8H2,1-3H3/b9-7+.
What are the key properties of methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate?
methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate has a molecular weight of 225.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5E)-3,3-dimethyl-4-oxo-5-pyrrolidin-2-ylidenepentanoate is sourced from PubChem (CID 5370218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).