2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate

C17H26NO2+ — CID 167315730

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C17H25NO2/c1-12-6-5-7-13(2)15(12)16(19)20-17(3,4)14-8-10-18-11-9-14/h5-7,14,18H,8-11H2,1-4H3/p+1
InChIKeyAMHMXRDFXUPFCP-UHFFFAOYSA-O
MW276.40 g/mol
LogP2.21
Rot. Bonds3

About 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate (PubChem CID 167315730) has the molecular formula C17H26NO2+ and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
PubChem CID167315730
Molecular FormulaC17H26NO2+
Molecular Weight276.40 g/mol
Exact Mass276.20
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate
SMILESCc1cccc(C)c1C(=O)OC(C)(C)C1CC[NH2+]CC1
InChIInChI=1S/C17H25NO2/c1-12-6-5-7-13(2)15(12)16(19)20-17(3,4)14-8-10-18-11-9-14/h5-7,14,18H,8-11H2,1-4H3/p+1
InChIKeyAMHMXRDFXUPFCP-UHFFFAOYSA-O
XLogP2.21
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate (CID 167315730) is 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate is Cc1cccc(C)c1C(=O)OC(C)(C)C1CC[NH2+]CC1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate?
The InChIKey is AMHMXRDFXUPFCP-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H25NO2/c1-12-6-5-7-13(2)15(12)16(19)20-17(3,4)14-8-10-18-11-9-14/h5-7,14,18H,8-11H2,1-4H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 2,6-dimethylbenzoate has a molecular weight of 276.40 g/mol, XLogP of 2.21, 3 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 2,6-dimethylbenzoate is sourced from PubChem (CID 167315730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).