[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate

C22H26ClNO9 — CID 25160215

IUPAC[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)CN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO9/c1-12(25)30-11-18-21(32-14(3)27)22(33-15(4)28)19(31-13(2)26)10-24(18)20(29)9-16-5-7-17(23)8-6-16/h5-8,18-19,21-22H,9-11H2,1-4H3/t18-,19+,21-,22-/m1/s1
InChIKeyOHXFMCRYIMZRBL-NPDDRXJXSA-N
MW483.90 g/mol
LogP1.45
Rot. Bonds7

About [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate

[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate (PubChem CID 25160215) has the molecular formula C22H26ClNO9 and a molecular weight of 483.90 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate
PubChem CID25160215
Molecular FormulaC22H26ClNO9
Molecular Weight483.90 g/mol
Exact Mass483.13
IUPAC Name[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)CN1C(=O)Cc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO9/c1-12(25)30-11-18-21(32-14(3)27)22(33-15(4)28)19(31-13(2)26)10-24(18)20(29)9-16-5-7-17(23)8-6-16/h5-8,18-19,21-22H,9-11H2,1-4H3/t18-,19+,21-,22-/m1/s1
InChIKeyOHXFMCRYIMZRBL-NPDDRXJXSA-N
XLogP1.45
TPSA125.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.90
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate (CID 25160215) is [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)CN1C(=O)Cc1ccc(Cl)cc1.
What is the InChIKey of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate?
The InChIKey is OHXFMCRYIMZRBL-NPDDRXJXSA-N. The full InChI is InChI=1S/C22H26ClNO9/c1-12(25)30-11-18-21(32-14(3)27)22(33-15(4)28)19(31-13(2)26)10-24(18)20(29)9-16-5-7-17(23)8-6-16/h5-8,18-19,21-22H,9-11H2,1-4H3/t18-,19+,21-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate?
[(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate has a molecular weight of 483.90 g/mol, XLogP of 1.45, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-3,4,5-triacetyloxy-1-[2-(4-chlorophenyl)acetyl]piperidin-2-yl]methyl acetate is sourced from PubChem (CID 25160215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).