benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate

C23H25NO7 — CID 10598574

IUPACbenzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate
SMILESCOc1ccc(C(=O)OC2CCCN(C(=O)OCc3ccccc3)C2OC(C)=O)cc1
InChIInChI=1S/C23H25NO7/c1-16(25)30-21-20(31-22(26)18-10-12-19(28-2)13-11-18)9-6-14-24(21)23(27)29-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20-21H,6,9,14-15H2,1-2H3
InChIKeyROHXEDBQWFHUMD-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.54
Rot. Bonds6

About benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate

benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate (PubChem CID 10598574) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate
PubChem CID10598574
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Namebenzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate
SMILESCOc1ccc(C(=O)OC2CCCN(C(=O)OCc3ccccc3)C2OC(C)=O)cc1
InChIInChI=1S/C23H25NO7/c1-16(25)30-21-20(31-22(26)18-10-12-19(28-2)13-11-18)9-6-14-24(21)23(27)29-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20-21H,6,9,14-15H2,1-2H3
InChIKeyROHXEDBQWFHUMD-UHFFFAOYSA-N
XLogP3.54
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate?
The IUPAC name of benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate (CID 10598574) is benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate.
What is the SMILES notation for benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate?
The canonical SMILES for benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate is COc1ccc(C(=O)OC2CCCN(C(=O)OCc3ccccc3)C2OC(C)=O)cc1.
What is the InChIKey of benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate?
The InChIKey is ROHXEDBQWFHUMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-16(25)30-21-20(31-22(26)18-10-12-19(28-2)13-11-18)9-6-14-24(21)23(27)29-15-17-7-4-3-5-8-17/h3-5,7-8,10-13,20-21H,6,9,14-15H2,1-2H3.
What are the key properties of benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate?
benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate has a molecular weight of 427.45 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-acetyloxy-3-(4-methoxybenzoyl)oxypiperidine-1-carboxylate is sourced from PubChem (CID 10598574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).