1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride

C16H22ClNO4 — CID 2911213

IUPAC1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride
SMILESCC(CN1CCCCC1)OC(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-12(10-17-7-3-2-4-8-17)21-16(18)13-5-6-14-15(9-13)20-11-19-14;/h5-6,9,12H,2-4,7-8,10-11H2,1H3;1H
InChIKeyHJYSUIPGLGARLP-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.87
Rot. Bonds4

About 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride

1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride (PubChem CID 2911213) has the molecular formula C16H22ClNO4 and a molecular weight of 327.81 g/mol. Its IUPAC name is 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride.

Molecular Properties

Compound Name1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride
PubChem CID2911213
Molecular FormulaC16H22ClNO4
Molecular Weight327.81 g/mol
Exact Mass327.12
IUPAC Name1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride
SMILESCC(CN1CCCCC1)OC(=O)c1ccc2c(c1)OCO2.Cl
InChIInChI=1S/C16H21NO4.ClH/c1-12(10-17-7-3-2-4-8-17)21-16(18)13-5-6-14-15(9-13)20-11-19-14;/h5-6,9,12H,2-4,7-8,10-11H2,1H3;1H
InChIKeyHJYSUIPGLGARLP-UHFFFAOYSA-N
XLogP2.87
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride?
The IUPAC name of 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride (CID 2911213) is 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride.
What is the SMILES notation for 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride?
The canonical SMILES for 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride is CC(CN1CCCCC1)OC(=O)c1ccc2c(c1)OCO2.Cl.
What is the InChIKey of 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride?
The InChIKey is HJYSUIPGLGARLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4.ClH/c1-12(10-17-7-3-2-4-8-17)21-16(18)13-5-6-14-15(9-13)20-11-19-14;/h5-6,9,12H,2-4,7-8,10-11H2,1H3;1H.
What are the key properties of 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride?
1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride has a molecular weight of 327.81 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-piperidin-1-ylpropan-2-yl 1,3-benzodioxole-5-carboxylate;hydrochloride is sourced from PubChem (CID 2911213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).