(3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile

C17H19N3O2 — CID 162369423

IUPAC(3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile
SMILESCOc1ccc(C2CN(C(=O)/C=C3\CCN(C#N)C3)C2)cc1
InChIInChI=1S/C17H19N3O2/c1-22-16-4-2-14(3-5-16)15-10-20(11-15)17(21)8-13-6-7-19(9-13)12-18/h2-5,8,15H,6-7,9-11H2,1H3/b13-8+
InChIKeyMSTJQLWIQKLIBX-MDWZMJQESA-N
MW297.36 g/mol
LogP1.73
Rot. Bonds3

About (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile

(3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile (PubChem CID 162369423) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile
PubChem CID162369423
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile
SMILESCOc1ccc(C2CN(C(=O)/C=C3\CCN(C#N)C3)C2)cc1
InChIInChI=1S/C17H19N3O2/c1-22-16-4-2-14(3-5-16)15-10-20(11-15)17(21)8-13-6-7-19(9-13)12-18/h2-5,8,15H,6-7,9-11H2,1H3/b13-8+
InChIKeyMSTJQLWIQKLIBX-MDWZMJQESA-N
XLogP1.73
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile?
The IUPAC name of (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile (CID 162369423) is (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile is COc1ccc(C2CN(C(=O)/C=C3\CCN(C#N)C3)C2)cc1.
What is the InChIKey of (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile?
The InChIKey is MSTJQLWIQKLIBX-MDWZMJQESA-N. The full InChI is InChI=1S/C17H19N3O2/c1-22-16-4-2-14(3-5-16)15-10-20(11-15)17(21)8-13-6-7-19(9-13)12-18/h2-5,8,15H,6-7,9-11H2,1H3/b13-8+.
What are the key properties of (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile?
(3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-[3-(4-methoxyphenyl)azetidin-1-yl]-2-oxoethylidene]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 162369423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).