[(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate

C35H32FNO6 — CID 155721180

IUPAC[(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)CN1CCc1ccccc1F
InChIInChI=1S/C35H32FNO6/c1-24-31(42-34(39)27-16-7-3-8-17-27)32(43-35(40)28-18-9-4-10-19-28)30(41-33(38)26-14-5-2-6-15-26)23-37(24)22-21-25-13-11-12-20-29(25)36/h2-20,24,30-32H,21-23H2,1H3/t24-,30-,31+,32+/m0/s1
InChIKeyBRNPEDNXIUVAMB-RSRGSJRXSA-N
MW581.64 g/mol
LogP5.75
Rot. Bonds9

About [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate

[(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate (PubChem CID 155721180) has the molecular formula C35H32FNO6 and a molecular weight of 581.64 g/mol. Its IUPAC name is [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate
PubChem CID155721180
Molecular FormulaC35H32FNO6
Molecular Weight581.64 g/mol
Exact Mass581.22
IUPAC Name[(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate
SMILESC[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)CN1CCc1ccccc1F
InChIInChI=1S/C35H32FNO6/c1-24-31(42-34(39)27-16-7-3-8-17-27)32(43-35(40)28-18-9-4-10-19-28)30(41-33(38)26-14-5-2-6-15-26)23-37(24)22-21-25-13-11-12-20-29(25)36/h2-20,24,30-32H,21-23H2,1H3/t24-,30-,31+,32+/m0/s1
InChIKeyBRNPEDNXIUVAMB-RSRGSJRXSA-N
XLogP5.75
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.75
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 [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate?
The IUPAC name of [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate (CID 155721180) is [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate.
What is the SMILES notation for [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate?
The canonical SMILES for [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate is C[C@H]1[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)CN1CCc1ccccc1F.
What is the InChIKey of [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate?
The InChIKey is BRNPEDNXIUVAMB-RSRGSJRXSA-N. The full InChI is InChI=1S/C35H32FNO6/c1-24-31(42-34(39)27-16-7-3-8-17-27)32(43-35(40)28-18-9-4-10-19-28)30(41-33(38)26-14-5-2-6-15-26)23-37(24)22-21-25-13-11-12-20-29(25)36/h2-20,24,30-32H,21-23H2,1H3/t24-,30-,31+,32+/m0/s1.
What are the key properties of [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate?
[(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate has a molecular weight of 581.64 g/mol, XLogP of 5.75, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R,5R,6S)-4,5-dibenzoyloxy-1-[2-(2-fluorophenyl)ethyl]-6-methylpiperidin-3-yl] benzoate is sourced from PubChem (CID 155721180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).