tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide

C16H25IN2O3 — CID 68804943

IUPACtert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide
SMILESC[n+]1ccc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.[I-]
InChIInChI=1S/C16H25N2O3.HI/c1-16(2,3)21-15(19)18-9-5-6-13(18)12-20-14-7-10-17(4)11-8-14;/h7-8,10-11,13H,5-6,9,12H2,1-4H3;1H/q+1;/p-1/t13-;/m0./s1
InChIKeyDRFCSQUZORCZSY-ZOWNYOTGSA-M
MW420.29 g/mol
LogP-0.71
Rot. Bonds3

About tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide

tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide (PubChem CID 68804943) has the molecular formula C16H25IN2O3 and a molecular weight of 420.29 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide
PubChem CID68804943
Molecular FormulaC16H25IN2O3
Molecular Weight420.29 g/mol
Exact Mass420.09
IUPAC Nametert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide
SMILESC[n+]1ccc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.[I-]
InChIInChI=1S/C16H25N2O3.HI/c1-16(2,3)21-15(19)18-9-5-6-13(18)12-20-14-7-10-17(4)11-8-14;/h7-8,10-11,13H,5-6,9,12H2,1-4H3;1H/q+1;/p-1/t13-;/m0./s1
InChIKeyDRFCSQUZORCZSY-ZOWNYOTGSA-M
XLogP-0.71
TPSA42.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.29
LogP ≤ 5-0.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide?
The IUPAC name of tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide (CID 68804943) is tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide.
What is the SMILES notation for tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide?
The canonical SMILES for tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide is C[n+]1ccc(OC[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.[I-].
What is the InChIKey of tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide?
The InChIKey is DRFCSQUZORCZSY-ZOWNYOTGSA-M. The full InChI is InChI=1S/C16H25N2O3.HI/c1-16(2,3)21-15(19)18-9-5-6-13(18)12-20-14-7-10-17(4)11-8-14;/h7-8,10-11,13H,5-6,9,12H2,1-4H3;1H/q+1;/p-1/t13-;/m0./s1.
What are the key properties of tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide?
tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide has a molecular weight of 420.29 g/mol, XLogP of -0.71, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(1-methylpyridin-1-ium-4-yl)oxymethyl]pyrrolidine-1-carboxylate iodide is sourced from PubChem (CID 68804943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).