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

C18H20N4O — CID 162369425

IUPAC(3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile
SMILESCC(C(=O)N1CC(c2ccc(C#N)cc2)C1)[C@H]1CCN(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-VYIIXAMBSA-N
MW308.38 g/mol
LogP1.92
Rot. Bonds3

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

(3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 162369425) has the molecular formula C18H20N4O and a molecular weight of 308.38 g/mol. Its IUPAC name is (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile
PubChem CID162369425
Molecular FormulaC18H20N4O
Molecular Weight308.38 g/mol
Exact Mass308.16
IUPAC Name(3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile
SMILESCC(C(=O)N1CC(c2ccc(C#N)cc2)C1)[C@H]1CCN(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-VYIIXAMBSA-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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Related Compounds

2-(4-Cyano-phenyl)-N-methyl-N-(2-methyl-1-pyrrolidin-1-ylmethyl-propyl)-acetamide
CID 15130811
US11014912, Example 59
CID 141757205
US11014912, Example 52
CID 141757213
US11014912, Example 56
CID 141757216
US11014912, Example 14
CID 141757243
US11014912, Example 60
CID 141757248
3-[(2S)-1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile
CID 155529199
4-[1-(4,4,4-Trifluorobutanoyl)azetidin-3-yl]benzonitrile
CID 137499387
US11014912, Example 61
CID 154012994
4-(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl)benzonitrile
CID 91105938
4-[2-(2-Oxopyrrolidin-1-yl)ethyl]benzonitrile
CID 102157003
2-(4-cyanophenyl)-N,N-diethylpropanamide
CID 102182034

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile (CID 162369425) is (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile is CC(C(=O)N1CC(c2ccc(C#N)cc2)C1)[C@H]1CCN(C#N)C1.
What is the InChIKey of (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is UUQDJBKHLYLCFD-VYIIXAMBSA-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 (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile?
(3R)-3-[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 (3R)-3-[1-[3-(4-cyanophenyl)azetidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 162369425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).