(2S)-2-propan-2-ylpiperidin-1-ium-4-one

C8H16NO+ — CID 640177

IUPAC(2S)-2-propan-2-ylpiperidin-1-ium-4-one
SMILESCC(C)[C@@H]1CC(=O)CC[NH2+]1
InChIInChI=1S/C8H15NO/c1-6(2)8-5-7(10)3-4-9-8/h6,8-9H,3-5H2,1-2H3/p+1/t8-/m0/s1
InChIKeyXIZBDGDHOCXWOJ-QMMMGPOBSA-O
MW142.22 g/mol
LogP-0.06
Rot. Bonds1

About (2S)-2-propan-2-ylpiperidin-1-ium-4-one

(2S)-2-propan-2-ylpiperidin-1-ium-4-one (PubChem CID 640177) has the molecular formula C8H16NO+ and a molecular weight of 142.22 g/mol. Its IUPAC name is (2S)-2-propan-2-ylpiperidin-1-ium-4-one.

Molecular Properties

Compound Name(2S)-2-propan-2-ylpiperidin-1-ium-4-one
PubChem CID640177
Molecular FormulaC8H16NO+
Molecular Weight142.22 g/mol
Exact Mass142.12
IUPAC Name(2S)-2-propan-2-ylpiperidin-1-ium-4-one
SMILESCC(C)[C@@H]1CC(=O)CC[NH2+]1
InChIInChI=1S/C8H15NO/c1-6(2)8-5-7(10)3-4-9-8/h6,8-9H,3-5H2,1-2H3/p+1/t8-/m0/s1
InChIKeyXIZBDGDHOCXWOJ-QMMMGPOBSA-O
XLogP-0.06
TPSA33.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-ylpiperidin-1-ium-4-one?
The IUPAC name of (2S)-2-propan-2-ylpiperidin-1-ium-4-one (CID 640177) is (2S)-2-propan-2-ylpiperidin-1-ium-4-one.
What is the SMILES notation for (2S)-2-propan-2-ylpiperidin-1-ium-4-one?
The canonical SMILES for (2S)-2-propan-2-ylpiperidin-1-ium-4-one is CC(C)[C@@H]1CC(=O)CC[NH2+]1.
What is the InChIKey of (2S)-2-propan-2-ylpiperidin-1-ium-4-one?
The InChIKey is XIZBDGDHOCXWOJ-QMMMGPOBSA-O. The full InChI is InChI=1S/C8H15NO/c1-6(2)8-5-7(10)3-4-9-8/h6,8-9H,3-5H2,1-2H3/p+1/t8-/m0/s1.
What are the key properties of (2S)-2-propan-2-ylpiperidin-1-ium-4-one?
(2S)-2-propan-2-ylpiperidin-1-ium-4-one has a molecular weight of 142.22 g/mol, XLogP of -0.06, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-ylpiperidin-1-ium-4-one is sourced from PubChem (CID 640177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).