(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one

C10H17NO2 — CID 147392061

IUPAC(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
SMILESCOC/C=C/C(=O)N1CCC(C)C1
InChIInChI=1S/C10H17NO2/c1-9-5-6-11(8-9)10(12)4-3-7-13-2/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyDNBHAOPGEJGIPB-ONEGZZNKSA-N
MW183.25 g/mol
LogP1.06
Rot. Bonds3

About (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one

(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one (PubChem CID 147392061) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
PubChem CID147392061
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one
SMILESCOC/C=C/C(=O)N1CCC(C)C1
InChIInChI=1S/C10H17NO2/c1-9-5-6-11(8-9)10(12)4-3-7-13-2/h3-4,9H,5-8H2,1-2H3/b4-3+
InChIKeyDNBHAOPGEJGIPB-ONEGZZNKSA-N
XLogP1.06
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one?
The IUPAC name of (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one (CID 147392061) is (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one.
What is the SMILES notation for (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one?
The canonical SMILES for (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one is COC/C=C/C(=O)N1CCC(C)C1.
What is the InChIKey of (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one?
The InChIKey is DNBHAOPGEJGIPB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H17NO2/c1-9-5-6-11(8-9)10(12)4-3-7-13-2/h3-4,9H,5-8H2,1-2H3/b4-3+.
What are the key properties of (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one?
(E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one has a molecular weight of 183.25 g/mol, XLogP of 1.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-methoxy-1-(3-methylpyrrolidin-1-yl)but-2-en-1-one is sourced from PubChem (CID 147392061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).