[(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate

C30H30FNO5 — CID 159182918

IUPAC[(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate
SMILESCC(=O)C[C@H]1CN(Cc2ccccc2)[C@H](CF)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H30FNO5/c1-21(33)17-25-20-32(19-22-11-5-2-6-12-22)26(18-31)28(37-30(35)24-15-9-4-10-16-24)27(25)36-29(34)23-13-7-3-8-14-23/h2-16,25-28H,17-20H2,1H3/t25-,26+,27+,28+/m0/s1
InChIKeyKNCXKZHOJGKMTA-KUXCXQDQSA-N
MW503.57 g/mol
LogP4.89
Rot. Bonds9

About [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate

[(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate (PubChem CID 159182918) has the molecular formula C30H30FNO5 and a molecular weight of 503.57 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate
PubChem CID159182918
Molecular FormulaC30H30FNO5
Molecular Weight503.57 g/mol
Exact Mass503.21
IUPAC Name[(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate
SMILESCC(=O)C[C@H]1CN(Cc2ccccc2)[C@H](CF)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C30H30FNO5/c1-21(33)17-25-20-32(19-22-11-5-2-6-12-22)26(18-31)28(37-30(35)24-15-9-4-10-16-24)27(25)36-29(34)23-13-7-3-8-14-23/h2-16,25-28H,17-20H2,1H3/t25-,26+,27+,28+/m0/s1
InChIKeyKNCXKZHOJGKMTA-KUXCXQDQSA-N
XLogP4.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.57
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate?
The IUPAC name of [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate (CID 159182918) is [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate.
What is the SMILES notation for [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate?
The canonical SMILES for [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate is CC(=O)C[C@H]1CN(Cc2ccccc2)[C@H](CF)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate?
The InChIKey is KNCXKZHOJGKMTA-KUXCXQDQSA-N. The full InChI is InChI=1S/C30H30FNO5/c1-21(33)17-25-20-32(19-22-11-5-2-6-12-22)26(18-31)28(37-30(35)24-15-9-4-10-16-24)27(25)36-29(34)23-13-7-3-8-14-23/h2-16,25-28H,17-20H2,1H3/t25-,26+,27+,28+/m0/s1.
What are the key properties of [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate?
[(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate has a molecular weight of 503.57 g/mol, XLogP of 4.89, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4R,5S)-3-benzoyloxy-1-benzyl-2-(fluoromethyl)-5-(2-oxopropyl)piperidin-4-yl] benzoate is sourced from PubChem (CID 159182918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).