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

C16H24NO4+ — CID 167315424

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c1O
InChIInChI=1S/C16H23NO4/c1-16(2,11-7-9-17-10-8-11)21-15(19)12-5-4-6-13(20-3)14(12)18/h4-6,11,17-18H,7-10H2,1-3H3/p+1
InChIKeyCQCCTJQAJUVJEQ-UHFFFAOYSA-O
MW294.37 g/mol
LogP1.31
Rot. Bonds4

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

2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate (PubChem CID 167315424) has the molecular formula C16H24NO4+ and a molecular weight of 294.37 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate
PubChem CID167315424
Molecular FormulaC16H24NO4+
Molecular Weight294.37 g/mol
Exact Mass294.17
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate
SMILESCOc1cccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c1O
InChIInChI=1S/C16H23NO4/c1-16(2,11-7-9-17-10-8-11)21-15(19)12-5-4-6-13(20-3)14(12)18/h4-6,11,17-18H,7-10H2,1-3H3/p+1
InChIKeyCQCCTJQAJUVJEQ-UHFFFAOYSA-O
XLogP1.31
TPSA72.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.37
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-2-nitrobenzoate
CID 167316317
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
CID 167315730
2-piperidin-1-ium-4-ylpropan-2-yl 9-oxofluorene-1-carboxylate
CID 167315027
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2-methoxyphenoxy)acetate
CID 167316415
2-piperidin-1-ium-4-ylpropan-2-yl 3,5-ditert-butyl-2-hydroxybenzoate
CID 167316130
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
CID 167316175
2-piperidin-4-ylpropan-2-yl 3-methoxy-2-nitrobenzoate
CID 155605343
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-bromo-4-methylbenzoate
CID 167316164
2-piperidin-1-ium-4-ylpropan-2-yl 4-phenoxybenzoate
CID 167315359
2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
CID 167315135

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate (CID 167315424) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate is COc1cccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)c1O.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate?
The InChIKey is CQCCTJQAJUVJEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23NO4/c1-16(2,11-7-9-17-10-8-11)21-15(19)12-5-4-6-13(20-3)14(12)18/h4-6,11,17-18H,7-10H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate has a molecular weight of 294.37 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-hydroxy-3-methoxybenzoate is sourced from PubChem (CID 167315424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).