2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate

C17H26NO3+ — CID 167315276

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate
SMILESCC(C)(OC(=O)CC(O)c1ccccc1)C1CC[NH2+]CC1
InChIInChI=1S/C17H25NO3/c1-17(2,14-8-10-18-11-9-14)21-16(20)12-15(19)13-6-4-3-5-7-13/h3-7,14-15,18-19H,8-12H2,1-2H3/p+1
InChIKeyLJTZRNMLCJRZDD-UHFFFAOYSA-O
MW292.40 g/mol
LogP1.41
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate

2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate (PubChem CID 167315276) has the molecular formula C17H26NO3+ and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate
PubChem CID167315276
Molecular FormulaC17H26NO3+
Molecular Weight292.40 g/mol
Exact Mass292.19
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate
SMILESCC(C)(OC(=O)CC(O)c1ccccc1)C1CC[NH2+]CC1
InChIInChI=1S/C17H25NO3/c1-17(2,14-8-10-18-11-9-14)21-16(20)12-15(19)13-6-4-3-5-7-13/h3-7,14-15,18-19H,8-12H2,1-2H3/p+1
InChIKeyLJTZRNMLCJRZDD-UHFFFAOYSA-O
XLogP1.41
TPSA63.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate (CID 167315276) is 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate is CC(C)(OC(=O)CC(O)c1ccccc1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate?
The InChIKey is LJTZRNMLCJRZDD-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO3/c1-17(2,14-8-10-18-11-9-14)21-16(20)12-15(19)13-6-4-3-5-7-13/h3-7,14-15,18-19H,8-12H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate?
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate has a molecular weight of 292.40 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate is sourced from PubChem (CID 167315276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).