(2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate

C11H22N2O3 — CID 68852341

IUPAC(2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCOC[C@H]1C[C@@H](N)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-11(2,3)13(10(14)15)6-8(12)5-9(13)7-16-4/h8-9H,5-7,12H2,1-4H3/t8-,9-,13?/m1/s1
InChIKeyZJXVSPSEZADBJV-AOQUAJLESA-N
MW230.31 g/mol
LogP-0.31
Rot. Bonds2

About (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate

(2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 68852341) has the molecular formula C11H22N2O3 and a molecular weight of 230.31 g/mol. Its IUPAC name is (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID68852341
Molecular FormulaC11H22N2O3
Molecular Weight230.31 g/mol
Exact Mass230.16
IUPAC Name(2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCOC[C@H]1C[C@@H](N)C[N+]1(C(=O)[O-])C(C)(C)C
InChIInChI=1S/C11H22N2O3/c1-11(2,3)13(10(14)15)6-8(12)5-9(13)7-16-4/h8-9H,5-7,12H2,1-4H3/t8-,9-,13?/m1/s1
InChIKeyZJXVSPSEZADBJV-AOQUAJLESA-N
XLogP-0.31
TPSA75.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate (CID 68852341) is (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate is COC[C@H]1C[C@@H](N)C[N+]1(C(=O)[O-])C(C)(C)C.
What is the InChIKey of (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is ZJXVSPSEZADBJV-AOQUAJLESA-N. The full InChI is InChI=1S/C11H22N2O3/c1-11(2,3)13(10(14)15)6-8(12)5-9(13)7-16-4/h8-9H,5-7,12H2,1-4H3/t8-,9-,13?/m1/s1.
What are the key properties of (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate?
(2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 230.31 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-amino-1-tert-butyl-2-(methoxymethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 68852341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).