2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate

C20H26NO2+ — CID 167316426

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate
SMILESCC(C)(OC(=O)Cc1ccc2ccccc2c1)C1CC[NH2+]CC1
InChIInChI=1S/C20H25NO2/c1-20(2,18-9-11-21-12-10-18)23-19(22)14-15-7-8-16-5-3-4-6-17(16)13-15/h3-8,13,18,21H,9-12,14H2,1-2H3/p+1
InChIKeyLGGGMOHYMCWLNG-UHFFFAOYSA-O
MW312.43 g/mol
LogP2.68
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate

2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate (PubChem CID 167316426) has the molecular formula C20H26NO2+ and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate
PubChem CID167316426
Molecular FormulaC20H26NO2+
Molecular Weight312.43 g/mol
Exact Mass312.20
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate
SMILESCC(C)(OC(=O)Cc1ccc2ccccc2c1)C1CC[NH2+]CC1
InChIInChI=1S/C20H25NO2/c1-20(2,18-9-11-21-12-10-18)23-19(22)14-15-7-8-16-5-3-4-6-17(16)13-15/h3-8,13,18,21H,9-12,14H2,1-2H3/p+1
InChIKeyLGGGMOHYMCWLNG-UHFFFAOYSA-O
XLogP2.68
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-piperidin-1-ium-4-ylpropan-2-yl 2-[3-[2-oxo-2-(2-piperidin-1-ium-4-ylpropan-2-yloxy)ethyl]phenyl]acetate
CID 167314913
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-bromophenyl)acetate
CID 167314674
2-piperidin-1-ium-4-ylpropan-2-yl 2-phenylsulfanylacetate
CID 167315845
2-piperidin-1-ium-4-ylpropan-2-yl 3-hydroxy-3-phenylpropanoate
CID 167315276
iodo 2-naphthalen-2-ylacetate
CID 129274840
2-piperidin-1-ium-4-ylpropan-2-yl 2-(2-methoxyphenoxy)acetate
CID 167316415
tert-butyl 5-naphthalen-2-yl-4-oxopentanoate
CID 58498117
2-piperidin-1-ium-4-ylpropan-2-yl 6-methoxynaphthalene-2-carboxylate
CID 167315052
2-piperidin-1-ium-4-ylpropan-2-yl 2-methyl-2-phenylpropanoate
CID 167315286
2-piperidin-1-ium-4-ylpropan-2-yl butanoate
CID 167316100
CID 162695032
CID 162695032
2-piperidin-1-ium-4-ylpropan-2-yl 2-(3-nitrophenoxy)acetate
CID 167316170

Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate (CID 167316426) is 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate is CC(C)(OC(=O)Cc1ccc2ccccc2c1)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate?
The InChIKey is LGGGMOHYMCWLNG-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H25NO2/c1-20(2,18-9-11-21-12-10-18)23-19(22)14-15-7-8-16-5-3-4-6-17(16)13-15/h3-8,13,18,21H,9-12,14H2,1-2H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate?
2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate has a molecular weight of 312.43 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-1-ium-4-ylpropan-2-yl 2-naphthalen-2-ylacetate is sourced from PubChem (CID 167316426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).