(2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate

C10H19NO3 — CID 68853460

IUPAC(2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESC[C@H]1C[C@H](O)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C10H19NO3/c1-7-5-8(12)6-11(7,9(13)14)10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-,11?/m0/s1
InChIKeyVSOQFLOTXYYYQE-KHSUWTBESA-N
MW201.27 g/mol
LogP0.10
Rot. Bonds

About (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate

(2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate (PubChem CID 68853460) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate
PubChem CID68853460
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name(2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate
SMILESC[C@H]1C[C@H](O)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C10H19NO3/c1-7-5-8(12)6-11(7,9(13)14)10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-,11?/m0/s1
InChIKeyVSOQFLOTXYYYQE-KHSUWTBESA-N
XLogP0.10
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.10
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 (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate (CID 68853460) is (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate is C[C@H]1C[C@H](O)C[N+]1(C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate?
The InChIKey is VSOQFLOTXYYYQE-KHSUWTBESA-N. The full InChI is InChI=1S/C10H19NO3/c1-7-5-8(12)6-11(7,9(13)14)10(2,3)4/h7-8,12H,5-6H2,1-4H3/t7-,8-,11?/m0/s1.
What are the key properties of (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate?
(2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate has a molecular weight of 201.27 g/mol, XLogP of 0.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-tert-butyl-4-hydroxy-2-methylpyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 68853460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).