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

C26H32N2O4 — CID 73386757

IUPAC(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIInChI=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
InChIKeySSXDDMPUJLOCQC-VWLOTQADSA-N
MW436.55 g/mol
LogP3.37
Rot. Bonds9

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 CID73386757
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
SMILESCCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CC(O)C1
InChIInChI=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
InChIKeySSXDDMPUJLOCQC-VWLOTQADSA-N
XLogP3.37
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.55
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).