(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

C14H26N2O5 — CID 160596509

IUPAC(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESC[N+]1(C)CCC[C@H]1C(=O)[O-].C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]
InChIInChI=1S/C7H13NO3.C7H13NO2/c1-8(2)4-5(9)3-6(8)7(10)11;1-8(2)5-3-4-6(8)7(9)10/h5-6,9H,3-4H2,1-2H3;6H,3-5H2,1-2H3/t5-,6+;6-/m10/s1
InChIKeyRDSATEDUJZRAGU-ZWMALNQZSA-N
MW302.37 g/mol
LogP-3.08
Rot. Bonds2

About (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (PubChem CID 160596509) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.

Molecular Properties

Compound Name(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
PubChem CID160596509
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate
SMILESC[N+]1(C)CCC[C@H]1C(=O)[O-].C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-]
InChIInChI=1S/C7H13NO3.C7H13NO2/c1-8(2)4-5(9)3-6(8)7(10)11;1-8(2)5-3-4-6(8)7(9)10/h5-6,9H,3-4H2,1-2H3;6H,3-5H2,1-2H3/t5-,6+;6-/m10/s1
InChIKeyRDSATEDUJZRAGU-ZWMALNQZSA-N
XLogP-3.08
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 5-3.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The IUPAC name of (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate (CID 160596509) is (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate.
What is the SMILES notation for (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The canonical SMILES for (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is C[N+]1(C)CCC[C@H]1C(=O)[O-].C[N+]1(C)C[C@H](O)C[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
The InChIKey is RDSATEDUJZRAGU-ZWMALNQZSA-N. The full InChI is InChI=1S/C7H13NO3.C7H13NO2/c1-8(2)4-5(9)3-6(8)7(10)11;1-8(2)5-3-4-6(8)7(9)10/h5-6,9H,3-4H2,1-2H3;6H,3-5H2,1-2H3/t5-,6+;6-/m10/s1.
What are the key properties of (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate?
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of -3.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylate;(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate is sourced from PubChem (CID 160596509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).