[(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate

C21H27NO8 — CID 102178556

IUPAC[(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)CN1C(C)=O
InChIInChI=1S/C21H27NO8/c1-13(23)22-10-19(29-15(3)25)21(28-11-17-8-6-5-7-9-17)20(30-16(4)26)18(22)12-27-14(2)24/h5-9,18-21H,10-12H2,1-4H3/t18-,19+,20-,21-/m1/s1
InChIKeyHFWITGFTJXUVFV-PLACYPQZSA-N
MW421.45 g/mol
LogP1.23
Rot. Bonds7

About [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate

[(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate (PubChem CID 102178556) has the molecular formula C21H27NO8 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate
PubChem CID102178556
Molecular FormulaC21H27NO8
Molecular Weight421.45 g/mol
Exact Mass421.17
IUPAC Name[(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)CN1C(C)=O
InChIInChI=1S/C21H27NO8/c1-13(23)22-10-19(29-15(3)25)21(28-11-17-8-6-5-7-9-17)20(30-16(4)26)18(22)12-27-14(2)24/h5-9,18-21H,10-12H2,1-4H3/t18-,19+,20-,21-/m1/s1
InChIKeyHFWITGFTJXUVFV-PLACYPQZSA-N
XLogP1.23
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate (CID 102178556) is [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1[C@@H](OC(C)=O)[C@H](OCc2ccccc2)[C@@H](OC(C)=O)CN1C(C)=O.
What is the InChIKey of [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate?
The InChIKey is HFWITGFTJXUVFV-PLACYPQZSA-N. The full InChI is InChI=1S/C21H27NO8/c1-13(23)22-10-19(29-15(3)25)21(28-11-17-8-6-5-7-9-17)20(30-16(4)26)18(22)12-27-14(2)24/h5-9,18-21H,10-12H2,1-4H3/t18-,19+,20-,21-/m1/s1.
What are the key properties of [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate?
[(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate has a molecular weight of 421.45 g/mol, XLogP of 1.23, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-1-acetyl-3,5-diacetyloxy-4-phenylmethoxypiperidin-2-yl]methyl acetate is sourced from PubChem (CID 102178556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).