4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile

C17H20N2O3 — CID 70068695

IUPAC4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile
SMILESCCC1(CC)C(=O)N[C@H]1Oc1ccc(C(=O)CCC#N)cc1
InChIInChI=1S/C17H20N2O3/c1-3-17(4-2)15(21)19-16(17)22-13-9-7-12(8-10-13)14(20)6-5-11-18/h7-10,16H,3-6H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyRRKFPXCFDJOIQT-INIZCTEOSA-N
MW300.36 g/mol
LogP2.81
Rot. Bonds7

About 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile

4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile (PubChem CID 70068695) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile
PubChem CID70068695
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Name4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile
SMILESCCC1(CC)C(=O)N[C@H]1Oc1ccc(C(=O)CCC#N)cc1
InChIInChI=1S/C17H20N2O3/c1-3-17(4-2)15(21)19-16(17)22-13-9-7-12(8-10-13)14(20)6-5-11-18/h7-10,16H,3-6H2,1-2H3,(H,19,21)/t16-/m0/s1
InChIKeyRRKFPXCFDJOIQT-INIZCTEOSA-N
XLogP2.81
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile?
The IUPAC name of 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile (CID 70068695) is 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile?
The canonical SMILES for 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile is CCC1(CC)C(=O)N[C@H]1Oc1ccc(C(=O)CCC#N)cc1.
What is the InChIKey of 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile?
The InChIKey is RRKFPXCFDJOIQT-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-3-17(4-2)15(21)19-16(17)22-13-9-7-12(8-10-13)14(20)6-5-11-18/h7-10,16H,3-6H2,1-2H3,(H,19,21)/t16-/m0/s1.
What are the key properties of 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile?
4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile has a molecular weight of 300.36 g/mol, XLogP of 2.81, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-3,3-diethyl-4-oxoazetidin-2-yl]oxyphenyl]-4-oxobutanenitrile is sourced from PubChem (CID 70068695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).