(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

C20H25N3O4 — CID 135117051

About (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone

(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (PubChem CID 135117051) has the molecular formula C20H25N3O4 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
• PubChem CID: 135117051
• Molecular Formula: C20H25N3O4
• Molecular Weight: 371.44 g/mol
• Exact Mass: 371.18
• IUPAC Name: (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone
• SMILES: CCOc1ccc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1OCC
• InChI: InChI=1S/C20H25N3O4/c1-3-26-18-6-5-14(10-19(18)27-4-2)20(25)23-12-15(17(24)13-23)9-16-11-21-7-8-22-16/h5-8,10-11,15,17,24H,3-4,9,12-13H2,1-2H3/t15-,17-/m1/s1
• InChIKey: OLZBJKGXNMWEJU-NVXWUHKLSA-N
• XLogP: 1.95
• TPSA: 84.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	371.44
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?

The IUPAC name of (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone (CID 135117051) is (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone.

What is the SMILES notation for (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?

The canonical SMILES for (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is CCOc1ccc(C(=O)N2C[C@@H](Cc3cnccn3)[C@H](O)C2)cc1OCC.

What is the InChIKey of (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?

The InChIKey is OLZBJKGXNMWEJU-NVXWUHKLSA-N. The full InChI is InChI=1S/C20H25N3O4/c1-3-26-18-6-5-14(10-19(18)27-4-2)20(25)23-12-15(17(24)13-23)9-16-11-21-7-8-22-16/h5-8,10-11,15,17,24H,3-4,9,12-13H2,1-2H3/t15-,17-/m1/s1.

What are the key properties of (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone?

(3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone has a molecular weight of 371.44 g/mol, XLogP of 1.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,4-diethoxyphenyl)-[(3S,4R)-3-hydroxy-4-(pyrazin-2-ylmethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135117051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).