(3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine

C19H20FNO3 — CID 53316721

IUPAC(3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine
SMILES[3H]c1cc2c(cc1OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1)OCO2
InChIInChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1/i5T
InChIKeyAHOUBRCZNHFOSL-RXMHWKDRSA-N
MW331.38 g/mol
LogP3.33
Rot. Bonds4

About (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine

(3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine (PubChem CID 53316721) has the molecular formula C19H20FNO3 and a molecular weight of 331.38 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine
PubChem CID53316721
Molecular FormulaC19H20FNO3
Molecular Weight331.38 g/mol
Exact Mass331.15
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine
SMILES[3H]c1cc2c(cc1OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1)OCO2
InChIInChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1/i5T
InChIKeyAHOUBRCZNHFOSL-RXMHWKDRSA-N
XLogP3.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine (CID 53316721) is (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine is [3H]c1cc2c(cc1OC[C@@H]1CNCC[C@H]1c1ccc(F)cc1)OCO2.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine?
The InChIKey is AHOUBRCZNHFOSL-RXMHWKDRSA-N. The full InChI is InChI=1S/C19H20FNO3/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18/h1-6,9,14,17,21H,7-8,10-12H2/t14-,17-/m0/s1/i5T.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine?
(3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine has a molecular weight of 331.38 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-3-[(6-tritio-1,3-benzodioxol-5-yl)oxymethyl]piperidine is sourced from PubChem (CID 53316721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).