2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate

C21H26NO3+ — CID 167315359

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate
SMILESCC(C)(OC(=O)c1ccc(Oc2ccccc2)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C21H25NO3/c1-21(2,17-12-14-22-15-13-17)25-20(23)16-8-10-19(11-9-16)24-18-6-4-3-5-7-18/h3-11,17,22H,12-15H2,1-2H3/p+1
InChIKeyWAGFWPOWQCRUMG-UHFFFAOYSA-O
MW340.44 g/mol
LogP3.39
Rot. Bonds5

About 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate (PubChem CID 167315359) has the molecular formula C21H26NO3+ and a molecular weight of 340.44 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate
PubChem CID167315359
Molecular FormulaC21H26NO3+
Molecular Weight340.44 g/mol
Exact Mass340.19
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate
SMILESCC(C)(OC(=O)c1ccc(Oc2ccccc2)cc1)C1CC[NH2+]CC1
InChIInChI=1S/C21H25NO3/c1-21(2,17-12-14-22-15-13-17)25-20(23)16-8-10-19(11-9-16)24-18-6-4-3-5-7-18/h3-11,17,22H,12-15H2,1-2H3/p+1
InChIKeyWAGFWPOWQCRUMG-UHFFFAOYSA-O
XLogP3.39
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
2-piperidin-1-ium-4-ylpropan-2-yl 4-iodobenzoate
CID 154609820
2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 167315052
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
CID 167315730
2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate
CID 167315286
2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
CID 167315135
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate
CID 167316317
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methylbenzoate
CID 167316164
2-piperidin-1-ium-4-ylpropan-2-yl 4-(4-chlorophenyl)-4-oxobutanoate
CID 167315647
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2-methoxyphenoxy)acetate
CID 167316415
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
4-phenoxybenzoic acid;hydrochloride
CID 70385625

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate (CID 167315359) is 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate is CC(C)(OC(=O)c1ccc(Oc2ccccc2)cc1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate?
The InChIKey is WAGFWPOWQCRUMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H25NO3/c1-21(2,17-12-14-22-15-13-17)25-20(23)16-8-10-19(11-9-16)24-18-6-4-3-5-7-18/h3-11,17,22H,12-15H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate has a molecular weight of 340.44 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 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 4-phenoxybenzoate is sourced from PubChem (CID 167315359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).