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

C7H14NO3+ — CID 6708690

IUPAC(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid
SMILESC[N+]1(C)C[C@H](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-RITPCOANSA-O
MW160.19 g/mol
LogP-0.86
Rot. Bonds1

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

(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid (PubChem CID 6708690) has the molecular formula C7H14NO3+ and a molecular weight of 160.19 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid
PubChem CID6708690
Molecular FormulaC7H14NO3+
Molecular Weight160.19 g/mol
Exact Mass160.10
IUPAC Name(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid
SMILESC[N+]1(C)C[C@H](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-RITPCOANSA-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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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid?
The IUPAC name of (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid (CID 6708690) is (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid?
The canonical SMILES for (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid is C[N+]1(C)C[C@H](O)[C@H](C(=O)O)C1.
What is the InChIKey of (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid?
The InChIKey is WTBNMEWVZFFAPJ-RITPCOANSA-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,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid?
(3R,4R)-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,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylic acid is sourced from PubChem (CID 6708690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).