(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

C19H26N2O3 — CID 134708581

About (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol

(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (PubChem CID 134708581) has the molecular formula C19H26N2O3 and a molecular weight of 330.43 g/mol. Its IUPAC name is (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• PubChem CID: 134708581
• Molecular Formula: C19H26N2O3
• Molecular Weight: 330.43 g/mol
• Exact Mass: 330.19
• IUPAC Name: (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol
• SMILES: COc1cc(C)c(CN2C[C@@H](Cc3cc(C)no3)[C@H](O)C2)cc1C
• InChI: InChI=1S/C19H26N2O3/c1-12-6-19(23-4)13(2)5-15(12)9-21-10-16(18(22)11-21)8-17-7-14(3)20-24-17/h5-7,16,18,22H,8-11H2,1-4H3/t16-,18-/m1/s1
• InChIKey: DRXQNHGUZHUCGR-SJLPKXTDSA-N
• XLogP: 2.64
• TPSA: 58.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	330.43
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The IUPAC name of (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol (CID 134708581) is (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol.

What is the SMILES notation for (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The canonical SMILES for (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is COc1cc(C)c(CN2C[C@@H](Cc3cc(C)no3)[C@H](O)C2)cc1C.

What is the InChIKey of (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

The InChIKey is DRXQNHGUZHUCGR-SJLPKXTDSA-N. The full InChI is InChI=1S/C19H26N2O3/c1-12-6-19(23-4)13(2)5-15(12)9-21-10-16(18(22)11-21)8-17-7-14(3)20-24-17/h5-7,16,18,22H,8-11H2,1-4H3/t16-,18-/m1/s1.

What are the key properties of (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol?

(3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol has a molecular weight of 330.43 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol is sourced from PubChem (CID 134708581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).