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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Launch Full Analysis

Related Compounds

2-piperidin-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 155075561
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 4-phenoxybenzoate
CID 167315359
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(2,5-dimethoxyphenyl)prop-2-enoate
CID 167315223
2-cyclohexylpropan-2-yl 3-methoxybenzoate
CID 139665824
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl 4-methoxybenzoate
CID 154628440
2-piperidin-4-ylpropan-2-yl 6-hydroxynaphthalene-2-carboxylate
CID 155075746
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
CID 167315730
2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate
CID 167316426
2-piperidin-1-ium-4-ylpropan-2-yl 2,4,6-tribromo-3-hydroxybenzoate
CID 167315135
2-piperidin-1-ium-4-ylpropan-2-yl 2-bromo-4-methoxy-6-phenylmethoxybenzoate
CID 167314801

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).