1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one

C13H20N2O3 — CID 78955805

IUPAC1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCC1C(=O)N1CCOCC1
InChIInChI=1S/C13H20N2O3/c1-2-4-12(16)15-6-3-5-11(15)13(17)14-7-9-18-10-8-14/h2,4,11H,3,5-10H2,1H3
InChIKeyBKFVZMVKQRTPHU-UHFFFAOYSA-N
MW252.31 g/mol
LogP0.41
Rot. Bonds2

About 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one

1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one (PubChem CID 78955805) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one
PubChem CID78955805
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one
SMILESCC=CC(=O)N1CCCC1C(=O)N1CCOCC1
InChIInChI=1S/C13H20N2O3/c1-2-4-12(16)15-6-3-5-11(15)13(17)14-7-9-18-10-8-14/h2,4,11H,3,5-10H2,1H3
InChIKeyBKFVZMVKQRTPHU-UHFFFAOYSA-N
XLogP0.41
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 50.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one (CID 78955805) is 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one is CC=CC(=O)N1CCCC1C(=O)N1CCOCC1.
What is the InChIKey of 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is BKFVZMVKQRTPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-2-4-12(16)15-6-3-5-11(15)13(17)14-7-9-18-10-8-14/h2,4,11H,3,5-10H2,1H3.
What are the key properties of 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one?
1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 252.31 g/mol, XLogP of 0.41, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(morpholine-4-carbonyl)pyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 78955805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).