[4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate

C19H18N2O4 — CID 71570428

IUPAC[4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)cc1
InChIInChI=1S/C19H18N2O4/c1-12(22)25-16-5-3-13(4-6-16)14-9-15(11-20-10-14)18(23)17-7-8-21(2)19(17)24/h3-6,9-11,17H,7-8H2,1-2H3
InChIKeyFBVXZABOAACAJB-UHFFFAOYSA-N
MW338.36 g/mol
LogP2.33
Rot. Bonds4

About [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate

[4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate (PubChem CID 71570428) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate
PubChem CID71570428
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name[4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)cc1
InChIInChI=1S/C19H18N2O4/c1-12(22)25-16-5-3-13(4-6-16)14-9-15(11-20-10-14)18(23)17-7-8-21(2)19(17)24/h3-6,9-11,17H,7-8H2,1-2H3
InChIKeyFBVXZABOAACAJB-UHFFFAOYSA-N
XLogP2.33
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate?
The IUPAC name of [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate (CID 71570428) is [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate.
What is the SMILES notation for [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate?
The canonical SMILES for [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate is CC(=O)Oc1ccc(-c2cncc(C(=O)C3CCN(C)C3=O)c2)cc1.
What is the InChIKey of [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate?
The InChIKey is FBVXZABOAACAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-12(22)25-16-5-3-13(4-6-16)14-9-15(11-20-10-14)18(23)17-7-8-21(2)19(17)24/h3-6,9-11,17H,7-8H2,1-2H3.
What are the key properties of [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate?
[4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate has a molecular weight of 338.36 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[5-(1-methyl-2-oxopyrrolidine-3-carbonyl)-3-pyridinyl]phenyl] acetate is sourced from PubChem (CID 71570428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).