[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate

C28H35ClN2O7 — CID 87384258

About [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate

[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate (PubChem CID 87384258) has the molecular formula C28H35ClN2O7 and a molecular weight of 547.05 g/mol. Its IUPAC name is [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate.

Molecular Properties

• Compound Name: [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate
• PubChem CID: 87384258
• Molecular Formula: C28H35ClN2O7
• Molecular Weight: 547.05 g/mol
• Exact Mass: 546.21
• IUPAC Name: [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate
• SMILES: COc1cc(OC)c([C@H]2CCN(C)[C@@H]2COC(C)=O)c(OC(=O)c2cccc(NC(C)C)c2Cl)c1C(C)=O
• InChI: InChI=1S/C28H35ClN2O7/c1-15(2)30-20-10-8-9-19(26(20)29)28(34)38-27-24(16(3)32)22(35-6)13-23(36-7)25(27)18-11-12-31(5)21(18)14-37-17(4)33/h8-10,13,15,18,21,30H,11-12,14H2,1-7H3/t18-,21+/m0/s1
• InChIKey: VPTCBYDNBBGTMV-GHTZIAJQSA-N
• XLogP: 4.95
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.05
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate?

The IUPAC name of [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate (CID 87384258) is [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate.

What is the SMILES notation for [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate?

The canonical SMILES for [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate is COc1cc(OC)c([C@H]2CCN(C)[C@@H]2COC(C)=O)c(OC(=O)c2cccc(NC(C)C)c2Cl)c1C(C)=O.

What is the InChIKey of [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate?

The InChIKey is VPTCBYDNBBGTMV-GHTZIAJQSA-N. The full InChI is InChI=1S/C28H35ClN2O7/c1-15(2)30-20-10-8-9-19(26(20)29)28(34)38-27-24(16(3)32)22(35-6)13-23(36-7)25(27)18-11-12-31(5)21(18)14-37-17(4)33/h8-10,13,15,18,21,30H,11-12,14H2,1-7H3/t18-,21+/m0/s1.

What are the key properties of [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate?

[2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate has a molecular weight of 547.05 g/mol, XLogP of 4.95, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-acetyl-6-[(2S,3R)-2-(acetyloxymethyl)-1-methylpyrrolidin-3-yl]-3,5-dimethoxyphenyl] 2-chloro-3-(propan-2-ylamino)benzoate is sourced from PubChem (CID 87384258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).