tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide

C12H24INO3 — CID 146629252

IUPACtert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide
SMILESCC(C)(C)OC(=O)OC[C@@H]1CCC[N+]1(C)C.[I-]
InChIInChI=1S/C12H24NO3.HI/c1-12(2,3)16-11(14)15-9-10-7-6-8-13(10,4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1/t10-;/m0./s1
InChIKeyUNPDLJKVDOQTTP-PPHPATTJSA-M
MW357.23 g/mol
LogP-0.82
Rot. Bonds2

About tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide

tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide (PubChem CID 146629252) has the molecular formula C12H24INO3 and a molecular weight of 357.23 g/mol. Its IUPAC name is tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide.

Molecular Properties

Compound Nametert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide
PubChem CID146629252
Molecular FormulaC12H24INO3
Molecular Weight357.23 g/mol
Exact Mass357.08
IUPAC Nametert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide
SMILESCC(C)(C)OC(=O)OC[C@@H]1CCC[N+]1(C)C.[I-]
InChIInChI=1S/C12H24NO3.HI/c1-12(2,3)16-11(14)15-9-10-7-6-8-13(10,4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1/t10-;/m0./s1
InChIKeyUNPDLJKVDOQTTP-PPHPATTJSA-M
XLogP-0.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.23
LogP ≤ 5-0.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (1,1-dimethylpyrrolidin-1-ium-2-yl)methyl carbonate
CID 156904625
tert-butyl [(2S)-5-oxopyrrolidin-2-yl]methyl carbonate
CID 11148606
(2S)-1-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-2-carboxylic acid
CID 22882822
tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyloxy]propyl carbonate
CID 87663163
2-[[(2S)-1-methyl-1-prop-2-ynylpyrrolidin-1-ium-2-yl]methoxy]-2-oxo-1,1-diphenylethanolate
CID 11199289
tert-butyl 3-amino-1-methylazetidin-1-ium-1-carboxylate
CID 123639679
tert-butyl (4-cyclohexyloxycarbonyloxycyclohexyl) carbonate
CID 23066168
tert-butyl (2-methylpropan-2-yl)oxymethyl carbonate
CID 138563877
tert-butyl N,N-di(cyclobutyl)carbamate
CID 162343429
tert-butyl carbamate;cyclobutanol
CID 143474652
2-bromoethyl tert-butyl carbonate
CID 165178852
tert-butyl acetate;cyclopropanamine
CID 174763638

Frequently Asked Questions

What is the IUPAC name of tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide?
The IUPAC name of tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide (CID 146629252) is tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide.
What is the SMILES notation for tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide?
The canonical SMILES for tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide is CC(C)(C)OC(=O)OC[C@@H]1CCC[N+]1(C)C.[I-].
What is the InChIKey of tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide?
The InChIKey is UNPDLJKVDOQTTP-PPHPATTJSA-M. The full InChI is InChI=1S/C12H24NO3.HI/c1-12(2,3)16-11(14)15-9-10-7-6-8-13(10,4)5;/h10H,6-9H2,1-5H3;1H/q+1;/p-1/t10-;/m0./s1.
What are the key properties of tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide?
tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide has a molecular weight of 357.23 g/mol, XLogP of -0.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide is sourced from PubChem (CID 146629252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).