(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate

C7H13NO3 — CID 16667689

IUPAC(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate
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/t5-,6+/m1/s1
InChIKeyWTBNMEWVZFFAPJ-RITPCOANSA-N
MW159.18 g/mol
LogP-2.20
Rot. Bonds1

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

(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate (PubChem CID 16667689) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate
PubChem CID16667689
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate
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/t5-,6+/m1/s1
InChIKeyWTBNMEWVZFFAPJ-RITPCOANSA-N
XLogP-2.20
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 5-2.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-carboxylate?
The IUPAC name of (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate (CID 16667689) is (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate.
What is the SMILES notation for (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate?
The canonical SMILES for (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate 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-carboxylate?
The InChIKey is WTBNMEWVZFFAPJ-RITPCOANSA-N. 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/t5-,6+/m1/s1.
What are the key properties of (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate?
(3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate has a molecular weight of 159.18 g/mol, XLogP of -2.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-3-carboxylate is sourced from PubChem (CID 16667689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).