Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate

C₂₄H₂₉NO₆ — CID 88581905

About Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate

Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate (PubChem CID 88581905) has the molecular formula C₂₄H₂₉NO₆ and a molecular weight of 427.50 g/mol. Its IUPAC name is phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate.

Molecular Properties

• Compound Name: Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate
• PubChem CID: 88581905
• Molecular Formula: C₂₄H₂₉NO₆
• Molecular Weight: 427.50 g/mol
• Exact Mass: 427.20
• IUPAC Name: phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate
• SMILES: COc1c(C2CCCN2)cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c1C
• InChI: InChI=1S/C24H29NO6/c1-15-20(22(26)29-16-10-7-6-8-11-16)19(30-23(27)31-24(2,3)4)14-17(21(15)28-5)18-12-9-13-25-18/h6-8,10-11,14,18,25H,9,12-13H2,1-5H3
• InChIKey: JHDTZMXOPGHWOK-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 83.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.50
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate?

The IUPAC name of Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate (CID 88581905) is phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate.

What is the SMILES notation for Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate?

The canonical SMILES for Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate is COc1c(C2CCCN2)cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c1C.

What is the InChIKey of Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate?

The InChIKey is JHDTZMXOPGHWOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO6/c1-15-20(22(26)29-16-10-7-6-8-11-16)19(30-23(27)31-24(2,3)4)14-17(21(15)28-5)18-12-9-13-25-18/h6-8,10-11,14,18,25H,9,12-13H2,1-5H3.

What are the key properties of Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate?

Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate has a molecular weight of 427.50 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for Phenyl 3-methoxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-pyrrolidin-2-ylbenzoate is sourced from PubChem (CID 88581905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 88581905 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.