phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

C25H31NO6 — CID 167335852

About phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate

phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 167335852) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

• Compound Name: phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
• PubChem CID: 167335852
• Molecular Formula: C25H31NO6
• Molecular Weight: 441.52 g/mol
• Exact Mass: 441.22
• IUPAC Name: phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
• SMILES: CCN1CCC[C@H]1c1cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c(C)c1O
• InChI: InChI=1S/C25H31NO6/c1-6-26-14-10-13-19(26)18-15-20(31-24(29)32-25(3,4)5)21(16(2)22(18)27)23(28)30-17-11-8-7-9-12-17/h7-9,11-12,15,19,27H,6,10,13-14H2,1-5H3/t19-/m0/s1
• InChIKey: KLBSZNJPZLJXBG-IBGZPJMESA-N
• XLogP: 5.39
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.52
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?

The IUPAC name of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 167335852) is phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

What is the SMILES notation for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?

The canonical SMILES for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is CCN1CCC[C@H]1c1cc(OC(=O)OC(C)(C)C)c(C(=O)Oc2ccccc2)c(C)c1O.

What is the InChIKey of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?

The InChIKey is KLBSZNJPZLJXBG-IBGZPJMESA-N. The full InChI is InChI=1S/C25H31NO6/c1-6-26-14-10-13-19(26)18-15-20(31-24(29)32-25(3,4)5)21(16(2)22(18)27)23(28)30-17-11-8-7-9-12-17/h7-9,11-12,15,19,27H,6,10,13-14H2,1-5H3/t19-/m0/s1.

What are the key properties of phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?

phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 441.52 g/mol, XLogP of 5.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 4-[(2S)-1-ethylpyrrolidin-2-yl]-3-hydroxy-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 167335852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).