3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid

C21H22FNO5 — CID 22127970

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H22FNO5/c22-16-4-2-15(3-5-16)17-7-8-23(21(24)25)12-20(17)28-13-14-1-6-18-19(11-14)27-10-9-26-18/h1-6,11,17,20H,7-10,12-13H2,(H,24,25)
InChIKeyDWZMFDSIMGSOPK-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.65
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid (PubChem CID 22127970) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
PubChem CID22127970
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C21H22FNO5/c22-16-4-2-15(3-5-16)17-7-8-23(21(24)25)12-20(17)28-13-14-1-6-18-19(11-14)27-10-9-26-18/h1-6,11,17,20H,7-10,12-13H2,(H,24,25)
InChIKeyDWZMFDSIMGSOPK-UHFFFAOYSA-N
XLogP3.65
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid (CID 22127970) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid is O=C(O)N1CCC(c2ccc(F)cc2)C(OCc2ccc3c(c2)OCCO3)C1.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
The InChIKey is DWZMFDSIMGSOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO5/c22-16-4-2-15(3-5-16)17-7-8-23(21(24)25)12-20(17)28-13-14-1-6-18-19(11-14)27-10-9-26-18/h1-6,11,17,20H,7-10,12-13H2,(H,24,25).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid has a molecular weight of 387.41 g/mol, XLogP of 3.65, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylmethoxy)-4-(4-fluorophenyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 22127970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).