1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one

C21H26N2O3 — CID 135099359

About 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one

1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one (PubChem CID 135099359) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one.

Molecular Properties

• Compound Name: 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
• PubChem CID: 135099359
• Molecular Formula: C21H26N2O3
• Molecular Weight: 354.45 g/mol
• Exact Mass: 354.19
• IUPAC Name: 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one
• SMILES: Cc1cccc(OC(C)(C)C(=O)N2C[C@@H](Cc3ccncc3)[C@@H](O)C2)c1
• InChI: InChI=1S/C21H26N2O3/c1-15-5-4-6-18(11-15)26-21(2,3)20(25)23-13-17(19(24)14-23)12-16-7-9-22-10-8-16/h4-11,17,19,24H,12-14H2,1-3H3/t17-,19+/m1/s1
• InChIKey: ABAOJZCBGPFJMX-MJGOQNOKSA-N
• XLogP: 2.61
• TPSA: 62.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	354.45
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one?

The IUPAC name of 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one (CID 135099359) is 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one.

What is the SMILES notation for 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one?

The canonical SMILES for 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one is Cc1cccc(OC(C)(C)C(=O)N2C[C@@H](Cc3ccncc3)[C@@H](O)C2)c1.

What is the InChIKey of 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one?

The InChIKey is ABAOJZCBGPFJMX-MJGOQNOKSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-15-5-4-6-18(11-15)26-21(2,3)20(25)23-13-17(19(24)14-23)12-16-7-9-22-10-8-16/h4-11,17,19,24H,12-14H2,1-3H3/t17-,19+/m1/s1.

What are the key properties of 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one?

1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 2.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R,4R)-3-hydroxy-4-(pyridin-4-ylmethyl)pyrrolidin-1-yl]-2-methyl-2-(3-methylphenoxy)propan-1-one is sourced from PubChem (CID 135099359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).