[(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate

C6H12INO3S — CID 122667561

IUPAC[(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CCN(I)C1
InChIInChI=1S/C6H12INO3S/c1-12(9,10)11-5-6-2-3-8(7)4-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyZBTSMVSTMYBDPG-LURJTMIESA-N
MW305.14 g/mol
LogP0.63
Rot. Bonds3

About [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate

[(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 122667561) has the molecular formula C6H12INO3S and a molecular weight of 305.14 g/mol. Its IUPAC name is [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate
PubChem CID122667561
Molecular FormulaC6H12INO3S
Molecular Weight305.14 g/mol
Exact Mass304.96
IUPAC Name[(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate
SMILESCS(=O)(=O)OC[C@H]1CCN(I)C1
InChIInChI=1S/C6H12INO3S/c1-12(9,10)11-5-6-2-3-8(7)4-6/h6H,2-5H2,1H3/t6-/m0/s1
InChIKeyZBTSMVSTMYBDPG-LURJTMIESA-N
XLogP0.63
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.14
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

(1-Methanesulfonylpyrrolidin-3-yl)methanol
CID 62370439
Methyl-pyrrolidine methanesulfonate
CID 17873278
3-Fluoro-3-(methoxymethyl)-1-methylsulfonylpyrrolidine
CID 152893530
(1-Methylpyrrolidin-3-yl)methyl methanesulfonate
CID 17998776
[(3R)-pyrrolidin-3-yl]methyl methanesulfonate
CID 18712867
[(3S)-pyrrolidin-3-yl]methyl methanesulfonate
CID 18712868
1-Cyclopropylmethyl-3-pyrrolidinemethanol methanesulfonate
CID 20031374
(1-Phosphanylpyrrolidin-3-yl)methyl methanesulfonate
CID 21130144
(Pyrrolidin-3-yl)methyl methanesulfonate
CID 22662916
[1-(Oxoboranylmethyl)pyrrolidin-3-yl]methyl methanesulfonate
CID 53886110
[(3S)-1-methylpyrrolidin-3-yl]methyl methanesulfonate
CID 57754808
3-(Methoxymethyl)-1-methylsulfonylpyrrolidine
CID 64585555

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate (CID 122667561) is [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate is CS(=O)(=O)OC[C@H]1CCN(I)C1.
What is the InChIKey of [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is ZBTSMVSTMYBDPG-LURJTMIESA-N. The full InChI is InChI=1S/C6H12INO3S/c1-12(9,10)11-5-6-2-3-8(7)4-6/h6H,2-5H2,1H3/t6-/m0/s1.
What are the key properties of [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate?
[(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 305.14 g/mol, XLogP of 0.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-iodopyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 122667561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).