[(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate

C10H15NO3 — CID 127258697

IUPAC[(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C=C1\CCCN1
InChIInChI=1S/C10H15NO3/c1-8(12)7-10(13)14-6-4-9-3-2-5-11-9/h4,11H,2-3,5-7H2,1H3/b9-4+
InChIKeyCVLYBVPKCMCHLO-RUDMXATFSA-N
MW197.23 g/mol
LogP0.78
Rot. Bonds4

About [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate

[(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate (PubChem CID 127258697) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate.

Molecular Properties

Compound Name[(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate
PubChem CID127258697
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name[(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC/C=C1\CCCN1
InChIInChI=1S/C10H15NO3/c1-8(12)7-10(13)14-6-4-9-3-2-5-11-9/h4,11H,2-3,5-7H2,1H3/b9-4+
InChIKeyCVLYBVPKCMCHLO-RUDMXATFSA-N
XLogP0.78
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate?
The IUPAC name of [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate (CID 127258697) is [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate.
What is the SMILES notation for [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate?
The canonical SMILES for [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate is CC(=O)CC(=O)OC/C=C1\CCCN1.
What is the InChIKey of [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate?
The InChIKey is CVLYBVPKCMCHLO-RUDMXATFSA-N. The full InChI is InChI=1S/C10H15NO3/c1-8(12)7-10(13)14-6-4-9-3-2-5-11-9/h4,11H,2-3,5-7H2,1H3/b9-4+.
What are the key properties of [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate?
[(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate has a molecular weight of 197.23 g/mol, XLogP of 0.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-2-pyrrolidin-2-ylideneethyl] 3-oxobutanoate is sourced from PubChem (CID 127258697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).