2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate

C17H24NO3+ — CID 167316175

IUPAC2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1
InChIInChI=1S/C17H23NO3/c1-12(19)13-4-6-14(7-5-13)16(20)21-17(2,3)15-8-10-18-11-9-15/h4-7,15,18H,8-11H2,1-3H3/p+1
InChIKeyHRJNMHZKNICJKJ-UHFFFAOYSA-O
MW290.38 g/mol
LogP1.80
Rot. Bonds4

About 2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate

2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate (PubChem CID 167316175) has the molecular formula C17H24NO3+ and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate.

Molecular Properties

Compound Name2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
PubChem CID167316175
Molecular FormulaC17H24NO3+
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC Name2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate
SMILESCC(=O)c1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1
InChIInChI=1S/C17H23NO3/c1-12(19)13-4-6-14(7-5-13)16(20)21-17(2,3)15-8-10-18-11-9-15/h4-7,15,18H,8-11H2,1-3H3/p+1
InChIKeyHRJNMHZKNICJKJ-UHFFFAOYSA-O
XLogP1.80
TPSA59.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.80
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 4-acetylbenzoate?
The IUPAC name of 2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate (CID 167316175) is 2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate.
What is the SMILES notation for 2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate?
The canonical SMILES for 2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate is CC(=O)c1ccc(C(=O)OC(C)(C)C2CC[NH2+]CC2)cc1.
What is the InChIKey of 2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate?
The InChIKey is HRJNMHZKNICJKJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H23NO3/c1-12(19)13-4-6-14(7-5-13)16(20)21-17(2,3)15-8-10-18-11-9-15/h4-7,15,18H,8-11H2,1-3H3/p+1.
What are the key properties of 2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate?
2-piperidin-1-ium-4-ylpropan-2-yl 4-acetylbenzoate has a molecular weight of 290.38 g/mol, XLogP of 1.80, 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 4-acetylbenzoate is sourced from PubChem (CID 167316175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).