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

C7H14NO3+ — CID 16758141

IUPAC(3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid
SMILESC[N+]1(C)CC(O)[C@H](C(=O)O)C1
InChIInChI=1S/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6?/m1/s1
InChIKeyWTBNMEWVZFFAPJ-LWOQYNTDSA-O
MW160.19 g/mol
LogP-0.86
Rot. Bonds1

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

(3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid (PubChem CID 16758141) has the molecular formula C7H14NO3+ and a molecular weight of 160.19 g/mol. Its IUPAC name is (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid
PubChem CID16758141
Molecular FormulaC7H14NO3+
Molecular Weight160.19 g/mol
Exact Mass160.10
IUPAC Name(3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid
SMILESC[N+]1(C)CC(O)[C@H](C(=O)O)C1
InChIInChI=1S/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6?/m1/s1
InChIKeyWTBNMEWVZFFAPJ-LWOQYNTDSA-O
XLogP-0.86
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 5-0.86
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

(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate
CID 16667689
acetic acid;cyclohexane-1,2-dicarboxylic acid
CID 66603349
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
trans-(1R,2R)-cyclohexane-1,2-dicarboxylic acid;hydrochloride
CID 70535628
(1R,2S,4R,5S)-4,5-dihydroxycyclohexane-1,2-dicarboxylic acid
CID 68905410
2-[(2-hydroxycyclohexyl)-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 102631714
4-hydroxy-5-methylcyclohexane-1,2-dicarboxylic acid
CID 71027320
3-hydroxy-2-methylcyclopentane-1-carboxylic acid
CID 55301199
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
2,3-dihydroxycyclobutane-1-carboxylic acid
CID 174933453
(1R,3S,4S)-3-hydroxy-4-methylcyclopentane-1-carboxylic acid
CID 135389555
(1S,3S,4R)-3-hydroxy-4-methylcyclopentane-1-carboxylic acid
CID 160545951

Frequently Asked Questions

What is the IUPAC name of (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid?
The IUPAC name of (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid (CID 16758141) is (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid.
What is the SMILES notation for (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid?
The canonical SMILES for (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid is C[N+]1(C)CC(O)[C@H](C(=O)O)C1.
What is the InChIKey of (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid?
The InChIKey is WTBNMEWVZFFAPJ-LWOQYNTDSA-O. The full InChI is InChI=1S/C7H13NO3/c1-8(2)3-5(7(10)11)6(9)4-8/h5-6,9H,3-4H2,1-2H3/p+1/t5-,6?/m1/s1.
What are the key properties of (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid?
(3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid has a molecular weight of 160.19 g/mol, XLogP of -0.86, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid is sourced from PubChem (CID 16758141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).