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

C27H25FN4O4 — CID 129224252

IUPAC[(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1CN(Cc2ccccc2)[C@H](CF)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H25FN4O4/c28-16-23-25(36-27(34)21-14-8-3-9-15-21)24(35-26(33)20-12-6-2-7-13-20)22(30-31-29)18-32(23)17-19-10-4-1-5-11-19/h1-15,22-25H,16-18H2/t22-,23+,24+,25?/m0/s1
InChIKeyIIXGNSJMAKVALQ-QPDXQIEMSA-N
MW488.52 g/mol
LogP4.97
Rot. Bonds8

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

[(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate (PubChem CID 129224252) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate.

Molecular Properties

Compound Name[(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate
PubChem CID129224252
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name[(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate
SMILES[N-]=[N+]=N[C@H]1CN(Cc2ccccc2)[C@H](CF)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
InChIInChI=1S/C27H25FN4O4/c28-16-23-25(36-27(34)21-14-8-3-9-15-21)24(35-26(33)20-12-6-2-7-13-20)22(30-31-29)18-32(23)17-19-10-4-1-5-11-19/h1-15,22-25H,16-18H2/t22-,23+,24+,25?/m0/s1
InChIKeyIIXGNSJMAKVALQ-QPDXQIEMSA-N
XLogP4.97
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate?
The IUPAC name of [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate (CID 129224252) is [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate.
What is the SMILES notation for [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate?
The canonical SMILES for [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate is [N-]=[N+]=N[C@H]1CN(Cc2ccccc2)[C@H](CF)C(OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate?
The InChIKey is IIXGNSJMAKVALQ-QPDXQIEMSA-N. The full InChI is InChI=1S/C27H25FN4O4/c28-16-23-25(36-27(34)21-14-8-3-9-15-21)24(35-26(33)20-12-6-2-7-13-20)22(30-31-29)18-32(23)17-19-10-4-1-5-11-19/h1-15,22-25H,16-18H2/t22-,23+,24+,25?/m0/s1.
What are the key properties of [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate?
[(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate has a molecular weight of 488.52 g/mol, XLogP of 4.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5S)-5-azido-3-benzoyloxy-1-benzyl-2-(fluoromethyl)piperidin-4-yl] benzoate is sourced from PubChem (CID 129224252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).