4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride

C16H24ClNO4 — CID 162640860

IUPAC4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride
SMILESCl.O.[2H]C1([2H])N(CC(C)C(=O)c2ccc(C(=O)O)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C16H21NO3.ClH.H2O/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20;;/h5-8,12H,2-4,9-11H2,1H3,(H,19,20);1H;1H2/i2D2,3D2,4D2,9D2,10D2;;
InChIKeyRBEFTRIOBIYJOF-GHAGIRIOSA-N
MW339.89 g/mol
LogP2.29
Rot. Bonds5

About 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride

4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride (PubChem CID 162640860) has the molecular formula C16H24ClNO4 and a molecular weight of 339.89 g/mol. Its IUPAC name is 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride.

Molecular Properties

Compound Name4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride
PubChem CID162640860
Molecular FormulaC16H24ClNO4
Molecular Weight339.89 g/mol
Exact Mass339.20
IUPAC Name4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride
SMILESCl.O.[2H]C1([2H])N(CC(C)C(=O)c2ccc(C(=O)O)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H]
InChIInChI=1S/C16H21NO3.ClH.H2O/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20;;/h5-8,12H,2-4,9-11H2,1H3,(H,19,20);1H;1H2/i2D2,3D2,4D2,9D2,10D2;;
InChIKeyRBEFTRIOBIYJOF-GHAGIRIOSA-N
XLogP2.29
TPSA89.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.89
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride?
The IUPAC name of 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride (CID 162640860) is 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride.
What is the SMILES notation for 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride?
The canonical SMILES for 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride is Cl.O.[2H]C1([2H])N(CC(C)C(=O)c2ccc(C(=O)O)cc2)C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H].
What is the InChIKey of 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride?
The InChIKey is RBEFTRIOBIYJOF-GHAGIRIOSA-N. The full InChI is InChI=1S/C16H21NO3.ClH.H2O/c1-12(11-17-9-3-2-4-10-17)15(18)13-5-7-14(8-6-13)16(19)20;;/h5-8,12H,2-4,9-11H2,1H3,(H,19,20);1H;1H2/i2D2,3D2,4D2,9D2,10D2;;.
What are the key properties of 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride?
4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride has a molecular weight of 339.89 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,2,3,3,4,4,5,5,6,6-decadeuteriopiperidin-1-yl)-2-methylpropanoyl]benzoic acid;hydrate;hydrochloride is sourced from PubChem (CID 162640860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).