formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

C20H29N3O6S — CID 171321514

About formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide

formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (PubChem CID 171321514) has the molecular formula C20H29N3O6S and a molecular weight of 439.53 g/mol. Its IUPAC name is formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

Molecular Properties

• Compound Name: formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
• PubChem CID: 171321514
• Molecular Formula: C20H29N3O6S
• Molecular Weight: 439.53 g/mol
• Exact Mass: 439.18
• IUPAC Name: formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
• SMILES: Cc1ccc(-c2nc(CN3C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C3)c(C)o2)cc1.O=CO
• InChI: InChI=1S/C19H27N3O4S.CH2O2/c1-13-5-7-15(8-6-13)19-20-17(14(2)26-19)10-22-9-16(18(23)11-22)12-27(24,25)21(3)4;2-1-3/h5-8,16,18,23H,9-12H2,1-4H3;1H,(H,2,3)/t16-,18+;/m0./s1
• InChIKey: HHNHFSROLBRLDI-KUGOCAJQSA-N
• XLogP: 1.34
• TPSA: 124.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.53
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?

The IUPAC name of formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide (CID 171321514) is formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide.

What is the SMILES notation for formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?

The canonical SMILES for formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is Cc1ccc(-c2nc(CN3C[C@@H](CS(=O)(=O)N(C)C)[C@H](O)C3)c(C)o2)cc1.O=CO.

What is the InChIKey of formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?

The InChIKey is HHNHFSROLBRLDI-KUGOCAJQSA-N. The full InChI is InChI=1S/C19H27N3O4S.CH2O2/c1-13-5-7-15(8-6-13)19-20-17(14(2)26-19)10-22-9-16(18(23)11-22)12-27(24,25)21(3)4;2-1-3/h5-8,16,18,23H,9-12H2,1-4H3;1H,(H,2,3)/t16-,18+;/m0./s1.

What are the key properties of formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide?

formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide has a molecular weight of 439.53 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for formic acid;1-[(3R,4S)-4-hydroxy-1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]pyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide is sourced from PubChem (CID 171321514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).