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

C28H36N2O4 — CID 73386863

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

(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one (PubChem CID 73386863) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
• PubChem CID: 73386863
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one
• SMILES: CCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO
• InChI: InChI=1S/C28H36N2O4/c1-2-20-18-23(9-12-26(20)33-17-16-29-14-3-4-24(29)19-31)30-15-13-27(28(30)32)34-25-10-7-22(8-11-25)21-5-6-21/h7-12,18,21,24,27,31H,2-6,13-17,19H2,1H3/t24-,27-/m0/s1
• InChIKey: LZHFBUINAFVCTC-IGKIAQTJSA-N
• XLogP: 4.15
• TPSA: 62.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	4.15
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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one?

The IUPAC name of (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one (CID 73386863) is (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one.

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

The canonical SMILES for (3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one is CCc1cc(N2CC[C@H](Oc3ccc(C4CC4)cc3)C2=O)ccc1OCCN1CCC[C@H]1CO.

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

The InChIKey is LZHFBUINAFVCTC-IGKIAQTJSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-2-20-18-23(9-12-26(20)33-17-16-29-14-3-4-24(29)19-31)30-15-13-27(28(30)32)34-25-10-7-22(8-11-25)21-5-6-21/h7-12,18,21,24,27,31H,2-6,13-17,19H2,1H3/t24-,27-/m0/s1.

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

(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one has a molecular weight of 464.61 g/mol, XLogP of 4.15, 10 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-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethoxy]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 73386863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).