[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide

C8H17IN2O2 — CID 72545097

IUPAC[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide
SMILESC[N+]1(C)CCC[C@H]1COC(N)=O.[I-]
InChIInChI=1S/C8H16N2O2.HI/c1-10(2)5-3-4-7(10)6-12-8(9)11;/h7H,3-6H2,1-2H3,(H-,9,11);1H/t7-;/m0./s1
InChIKeyGYQZGJAGXXDSAE-FJXQXJEOSA-N
MW300.14 g/mol
LogP-2.68
Rot. Bonds2

About [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide

[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide (PubChem CID 72545097) has the molecular formula C8H17IN2O2 and a molecular weight of 300.14 g/mol. Its IUPAC name is [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide.

Molecular Properties

Compound Name[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide
PubChem CID72545097
Molecular FormulaC8H17IN2O2
Molecular Weight300.14 g/mol
Exact Mass300.03
IUPAC Name[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide
SMILESC[N+]1(C)CCC[C@H]1COC(N)=O.[I-]
InChIInChI=1S/C8H16N2O2.HI/c1-10(2)5-3-4-7(10)6-12-8(9)11;/h7H,3-6H2,1-2H3,(H-,9,11);1H/t7-;/m0./s1
InChIKeyGYQZGJAGXXDSAE-FJXQXJEOSA-N
XLogP-2.68
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 5-2.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbonate iodide
CID 146629252
tert-butyl (1,1-dimethylpyrrolidin-1-ium-2-yl)methyl carbonate
CID 156904625
3-(1,1-dimethylpyrrolidin-1-ium-2-yl)propanoic acid
CID 101156252
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
2-(1,1-dimethylpyrrolidin-1-ium-2-yl)ethanol
CID 3031594
(1,1-dimethylpiperidin-1-ium-2-yl)methylphosphonic acid chloride
CID 67848323
[(1R,5S,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 124871600
[(1R,9aR)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl 2-methylprop-2-enoate
CID 3051930
(4-methylidenecyclohexyl)methyl carbamate
CID 90983619
(2S)-1,1-dimethylpyrrolidin-1-ium-2-carboxylic acid;ethane
CID 144656148
[(2S)-pyrrolidin-2-yl]methyl carbamate;hydrochloride
CID 139649266
[(1S,5R,9aS)-5-methyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-5-ium-1-yl]methyl piperidine-4-carboxylate
CID 129449109

Frequently Asked Questions

What is the IUPAC name of [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide?
The IUPAC name of [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide (CID 72545097) is [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide.
What is the SMILES notation for [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide?
The canonical SMILES for [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide is C[N+]1(C)CCC[C@H]1COC(N)=O.[I-].
What is the InChIKey of [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide?
The InChIKey is GYQZGJAGXXDSAE-FJXQXJEOSA-N. The full InChI is InChI=1S/C8H16N2O2.HI/c1-10(2)5-3-4-7(10)6-12-8(9)11;/h7H,3-6H2,1-2H3,(H-,9,11);1H/t7-;/m0./s1.
What are the key properties of [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide?
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide has a molecular weight of 300.14 g/mol, XLogP of -2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl carbamate iodide is sourced from PubChem (CID 72545097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).