methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate

C21H31NO6 — CID 10249990

About methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate

methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate (PubChem CID 10249990) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate.

Molecular Properties

• Compound Name: methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate
• PubChem CID: 10249990
• Molecular Formula: C21H31NO6
• Molecular Weight: 393.48 g/mol
• Exact Mass: 393.22
• IUPAC Name: methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate
• SMILES: COC(=O)C(=O)N1C[C@@H](c2ccc(OC)c(OC(C)(C)C)c2)[C@](C)([C@@H](C)O)C1
• InChI: InChI=1S/C21H31NO6/c1-13(23)21(5)12-22(18(24)19(25)27-7)11-15(21)14-8-9-16(26-6)17(10-14)28-20(2,3)4/h8-10,13,15,23H,11-12H2,1-7H3/t13-,15+,21+/m1/s1
• InChIKey: SGMOOCLARAOUBF-CGSMKXTHSA-N
• XLogP: 2.36
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.48
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate?

The IUPAC name of methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate (CID 10249990) is methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate.

What is the SMILES notation for methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate?

The canonical SMILES for methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate is COC(=O)C(=O)N1C[C@@H](c2ccc(OC)c(OC(C)(C)C)c2)[C@](C)([C@@H](C)O)C1.

What is the InChIKey of methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate?

The InChIKey is SGMOOCLARAOUBF-CGSMKXTHSA-N. The full InChI is InChI=1S/C21H31NO6/c1-13(23)21(5)12-22(18(24)19(25)27-7)11-15(21)14-8-9-16(26-6)17(10-14)28-20(2,3)4/h8-10,13,15,23H,11-12H2,1-7H3/t13-,15+,21+/m1/s1.

What are the key properties of methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate?

methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate has a molecular weight of 393.48 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[(3S,4S)-3-[(1R)-1-hydroxyethyl]-4-[4-methoxy-3-[(2-methylpropan-2-yl)oxy]phenyl]-3-methylpyrrolidin-1-yl]-2-oxoacetate is sourced from PubChem (CID 10249990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).