(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one

C26H32N2O4 — CID 73386757

About (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one

(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one (PubChem CID 73386757) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
• PubChem CID: 73386757
• Molecular Formula: C26H32N2O4
• Molecular Weight: 436.55 g/mol
• Exact Mass: 436.24
• IUPAC Name: (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
• SMILES: CCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
• InChI: InChI=1S/C26H32N2O4/c1-2-18-15-21(7-10-24(18)31-14-13-27-16-22(29)17-27)28-12-11-25(26(28)30)32-23-8-5-20(6-9-23)19-3-4-19/h5-10,15,19,22,25,29H,2-4,11-14,16-17H2,1H3/t25-/m0/s1
• InChIKey: SSXDDMPUJLOCQC-VWLOTQADSA-N
• XLogP: 3.37
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.55
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one?

The IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one (CID 73386757) is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one.

What is the SMILES notation for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one?

The canonical SMILES for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one is CCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1.

What is the InChIKey of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one?

The InChIKey is SSXDDMPUJLOCQC-VWLOTQADSA-N. The full InChI is InChI=1S/C26H32N2O4/c1-2-18-15-21(7-10-24(18)31-14-13-27-16-22(29)17-27)28-12-11-25(26(28)30)32-23-8-5-20(6-9-23)19-3-4-19/h5-10,15,19,22,25,29H,2-4,11-14,16-17H2,1H3/t25-/m0/s1.

What are the key properties of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one?

(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one has a molecular weight of 436.55 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 73386757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).