(3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid

C8H16NO3+ — CID 134966163

IUPAC(3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid
SMILESC[N+]1(C)CC[C@H](C(=O)O)[C@@H](O)C1
InChIInChI=1S/C8H15NO3/c1-9(2)4-3-6(8(11)12)7(10)5-9/h6-7,10H,3-5H2,1-2H3/p+1/t6-,7-/m0/s1
InChIKeyWJZSUFQQZFTMGN-BQBZGAKWSA-O
MW174.22 g/mol
LogP-0.47
Rot. Bonds1

About (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid

(3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid (PubChem CID 134966163) has the molecular formula C8H16NO3+ and a molecular weight of 174.22 g/mol. Its IUPAC name is (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid
PubChem CID134966163
Molecular FormulaC8H16NO3+
Molecular Weight174.22 g/mol
Exact Mass174.11
IUPAC Name(3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid
SMILESC[N+]1(C)CC[C@H](C(=O)O)[C@@H](O)C1
InChIInChI=1S/C8H15NO3/c1-9(2)4-3-6(8(11)12)7(10)5-9/h6-7,10H,3-5H2,1-2H3/p+1/t6-,7-/m0/s1
InChIKeyWJZSUFQQZFTMGN-BQBZGAKWSA-O
XLogP-0.47
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.22
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

Rel-(3R,4R)-3-hydroxypiperidine-4-carboxylic acid
CID 44270790
1-(2-Hydroxyethyl)piperidine-4-carboxylic acid
CID 85533
Methyl 1-(3-hydroxypropyl)piperidine-4-carboxylate
CID 43392874
Methyl 1-(2-hydroxyethyl)piperidine-4-carboxylate
CID 43509539
1-(2-Methoxyethyl)piperidine-4-carboxylic acid hydrochloride
CID 45075032
1-[(Tert-butoxy)carbonyl]-3-methoxypiperidine-4-carboxylic acid
CID 71112753
rac-(3R,4R)-1-((tert-butoxy)carbonyl)-3-methoxypiperidine-4-carboxylic acid
CID 86711241
trans-3-Hydroxypiperidine-4-carboxylic acid
CID 44270756
Flouroacetylcarnitine
CID 129688326
(--)-Acetylcarnitin
CID 11960760
rel-1-(1,1-Dimethylethyl) (3R,4R)-3-hydroxy-1,4-piperidinedicarboxylate
CID 15355611
(3-Carboxy-2-hydroxyhexyl)-trimethylazanium
CID 54318485

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid?
The IUPAC name of (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid (CID 134966163) is (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid.
What is the SMILES notation for (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid?
The canonical SMILES for (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid is C[N+]1(C)CC[C@H](C(=O)O)[C@@H](O)C1.
What is the InChIKey of (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid?
The InChIKey is WJZSUFQQZFTMGN-BQBZGAKWSA-O. The full InChI is InChI=1S/C8H15NO3/c1-9(2)4-3-6(8(11)12)7(10)5-9/h6-7,10H,3-5H2,1-2H3/p+1/t6-,7-/m0/s1.
What are the key properties of (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid?
(3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid has a molecular weight of 174.22 g/mol, XLogP of -0.47, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-hydroxy-1,1-dimethylpiperidin-1-ium-4-carboxylic acid is sourced from PubChem (CID 134966163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).