2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate

C20H26NO3+ — CID 167315052

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OC(C)(C)C3CC[NH2+]CC3)ccc2c1
InChIInChI=1S/C20H25NO3/c1-20(2,17-8-10-21-11-9-17)24-19(22)16-5-4-15-13-18(23-3)7-6-14(15)12-16/h4-7,12-13,17,21H,8-11H2,1-3H3/p+1
InChIKeyOQSYRBKKAHMLOH-UHFFFAOYSA-O
MW328.43 g/mol
LogP2.76
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate

2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate (PubChem CID 167315052) has the molecular formula C20H26NO3+ and a molecular weight of 328.43 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
PubChem CID167315052
Molecular FormulaC20H26NO3+
Molecular Weight328.43 g/mol
Exact Mass328.19
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
SMILESCOc1ccc2cc(C(=O)OC(C)(C)C3CC[NH2+]CC3)ccc2c1
InChIInChI=1S/C20H25NO3/c1-20(2,17-8-10-21-11-9-17)24-19(22)16-5-4-15-13-18(23-3)7-6-14(15)12-16/h4-7,12-13,17,21H,8-11H2,1-3H3/p+1
InChIKeyOQSYRBKKAHMLOH-UHFFFAOYSA-O
XLogP2.76
TPSA52.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.76
H-Bond Donors ≤ 51
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 6-methoxynaphthalene-2-carboxylate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate (CID 167315052) is 2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate is COc1ccc2cc(C(=O)OC(C)(C)C3CC[NH2+]CC3)ccc2c1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate?
The InChIKey is OQSYRBKKAHMLOH-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25NO3/c1-20(2,17-8-10-21-11-9-17)24-19(22)16-5-4-15-13-18(23-3)7-6-14(15)12-16/h4-7,12-13,17,21H,8-11H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate?
2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 2.76, 4 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 6-methoxynaphthalene-2-carboxylate is sourced from PubChem (CID 167315052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).