3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile

C18H20N4O — CID 155529199

IUPAC3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile
SMILESC[C@H](C(=O)N1CC(c2ccc(C#N)cc2)C1)C1CCN(C#N)C1
InChIInChI=1S/C18H20N4O/c1-13(16-6-7-21(9-16)12-20)18(23)22-10-17(11-22)15-4-2-14(8-19)3-5-15/h2-5,13,16-17H,6-7,9-11H2,1H3/t13-,16?/m0/s1
InChIKeyUUQDJBKHLYLCFD-KNVGNIICSA-N
MW308.38 g/mol
LogP1.92
Rot. Bonds3

About 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile

3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 155529199) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile
PubChem CID155529199
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile
SMILESC[C@H](C(=O)N1CC(c2ccc(C#N)cc2)C1)C1CCN(C#N)C1
InChIInChI=1S/C18H20N4O/c1-13(16-6-7-21(9-16)12-20)18(23)22-10-17(11-22)15-4-2-14(8-19)3-5-15/h2-5,13,16-17H,6-7,9-11H2,1H3/t13-,16?/m0/s1
InChIKeyUUQDJBKHLYLCFD-KNVGNIICSA-N
XLogP1.92
TPSA71.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile (CID 155529199) is 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile is C[C@H](C(=O)N1CC(c2ccc(C#N)cc2)C1)C1CCN(C#N)C1.
What is the InChIKey of 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is UUQDJBKHLYLCFD-KNVGNIICSA-N. The full InChI is InChI=1S/C18H20N4O/c1-13(16-6-7-21(9-16)12-20)18(23)22-10-17(11-22)15-4-2-14(8-19)3-5-15/h2-5,13,16-17H,6-7,9-11H2,1H3/t13-,16?/m0/s1.
What are the key properties of 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile?
3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 308.38 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 155529199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).