(2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine

C31H39NO5 — CID 139719971

About (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine

(2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine (PubChem CID 139719971) has the molecular formula C31H39NO5 and a molecular weight of 505.66 g/mol. Its IUPAC name is (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine.

Molecular Properties

• Compound Name: (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine
• PubChem CID: 139719971
• Molecular Formula: C31H39NO5
• Molecular Weight: 505.66 g/mol
• Exact Mass: 505.28
• IUPAC Name: (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine
• SMILES: COCOc1ccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OCc3ccccc3)CN2C)cc1OC
• InChI: InChI=1S/C31H39NO5/c1-32-21-28(36-22-25-9-5-4-6-10-25)20-27(32)17-18-35-29-12-8-7-11-26(29)15-13-24-14-16-30(37-23-33-2)31(19-24)34-3/h4-12,14,16,19,27-28H,13,15,17-18,20-23H2,1-3H3/t27-,28-/m1/s1
• InChIKey: OKGNWQADIASWCU-VSGBNLITSA-N
• XLogP: 5.52
• TPSA: 49.39 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.66
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine?

The IUPAC name of (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine (CID 139719971) is (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine.

What is the SMILES notation for (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine?

The canonical SMILES for (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine is COCOc1ccc(CCc2ccccc2OCC[C@@H]2C[C@@H](OCc3ccccc3)CN2C)cc1OC.

What is the InChIKey of (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine?

The InChIKey is OKGNWQADIASWCU-VSGBNLITSA-N. The full InChI is InChI=1S/C31H39NO5/c1-32-21-28(36-22-25-9-5-4-6-10-25)20-27(32)17-18-35-29-12-8-7-11-26(29)15-13-24-14-16-30(37-23-33-2)31(19-24)34-3/h4-12,14,16,19,27-28H,13,15,17-18,20-23H2,1-3H3/t27-,28-/m1/s1.

What are the key properties of (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine?

(2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine has a molecular weight of 505.66 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4R)-2-[2-[2-[2-[3-methoxy-4-(methoxymethoxy)phenyl]ethyl]phenoxy]ethyl]-1-methyl-4-phenylmethoxypyrrolidine is sourced from PubChem (CID 139719971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).