2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate

C10H17NO3 — CID 42306846

IUPAC2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate
SMILESCC(C)(C[NH+]1CCC(=O)CC1)C(=O)[O-]
InChIInChI=1S/C10H17NO3/c1-10(2,9(13)14)7-11-5-3-8(12)4-6-11/h3-7H2,1-2H3,(H,13,14)
InChIKeyFZJQKGNAZWBOQP-UHFFFAOYSA-N
MW199.25 g/mol
LogP-1.99
Rot. Bonds3

About 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate

2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate (PubChem CID 42306846) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate.

Molecular Properties

Compound Name2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate
PubChem CID42306846
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Name2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate
SMILESCC(C)(C[NH+]1CCC(=O)CC1)C(=O)[O-]
InChIInChI=1S/C10H17NO3/c1-10(2,9(13)14)7-11-5-3-8(12)4-6-11/h3-7H2,1-2H3,(H,13,14)
InChIKeyFZJQKGNAZWBOQP-UHFFFAOYSA-N
XLogP-1.99
TPSA61.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-Piperidinepropanoic acid, alpha-methyl-, methyl ester, hydrochloride
CID 177843089
CID 4608507
CID 4608507
3-(4-Methylpiperidin-1-ium-1-yl)propanoate
CID 6965416
1-Propylpiperidin-1-ium-4-one
CID 7017944
Methyl 3-piperidin-1-ium-1-ylpropanoate
CID 5151976
Methyl 2,2-dimethyl-3-(4-oxopiperidin-1-yl)propanoate
CID 23557412
3-[Methyl(pentyl)azaniumyl]propanoate
CID 29933558
2,2-Dimethyl-3-piperidin-1-ium-1-ylpropanoate
CID 42232759
3-(4-Oxopiperidin-1-ium-1-yl)propanoate
CID 42233131
Piperidin-1-ium;propanoate
CID 67153763
1-Methylpiperidin-1-ium;propanoate
CID 68634209
2,2-Dimethylpropanoic acid;piperidin-4-one
CID 122437204

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate?
The IUPAC name of 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate (CID 42306846) is 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate.
What is the SMILES notation for 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate?
The canonical SMILES for 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate is CC(C)(C[NH+]1CCC(=O)CC1)C(=O)[O-].
What is the InChIKey of 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate?
The InChIKey is FZJQKGNAZWBOQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-10(2,9(13)14)7-11-5-3-8(12)4-6-11/h3-7H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate?
2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate has a molecular weight of 199.25 g/mol, XLogP of -1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-(4-oxopiperidin-1-ium-1-yl)propanoate is sourced from PubChem (CID 42306846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).