[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate

C9H19NO4S — CID 87320907

IUPAC[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate
SMILESCOCCN1CCC(COS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO4S/c1-13-6-5-10-4-3-9(7-10)8-14-15(2,11)12/h9H,3-8H2,1-2H3
InChIKeyDKTRVIIBCOICLH-UHFFFAOYSA-N
MW237.32 g/mol
LogP-0.07
Rot. Bonds6

About [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate

[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 87320907) has the molecular formula C9H19NO4S and a molecular weight of 237.32 g/mol. Its IUPAC name is [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate
PubChem CID87320907
Molecular FormulaC9H19NO4S
Molecular Weight237.32 g/mol
Exact Mass237.10
IUPAC Name[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate
SMILESCOCCN1CCC(COS(C)(=O)=O)C1
InChIInChI=1S/C9H19NO4S/c1-13-6-5-10-4-3-9(7-10)8-14-15(2,11)12/h9H,3-8H2,1-2H3
InChIKeyDKTRVIIBCOICLH-UHFFFAOYSA-N
XLogP-0.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.32
LogP ≤ 5-0.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-4-methylpiperazine
CID 142407871
1-(2-iodoethyl)-3-(methoxymethyl)pyrrolidine
CID 131222845
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1H-pyrazole-4-sulfonamide
CID 131915211
1-(2-methoxyethyl)-4-[(1-methylazetidin-3-yl)methyl]piperidine
CID 177319090
(2S,6R)-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-2,6-dimethylmorpholine
CID 29183665
ethane;4-ethyl-1-(2-methoxyethyl)piperidine
CID 177021605
[(3S)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidin-3-yl]methyl methanesulfonate
CID 139524998
(1-cyclopropylsulfonylpiperidin-4-yl)methyl methanesulfonate
CID 135173319
1-tert-butyl-4-[[(3R)-1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]piperazine
CID 139475119
N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]-1-(4-methylphenyl)methanesulfonamide
CID 131897813
4-tert-butyl-N-[[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl]benzenesulfonamide
CID 131931555
[(3S)-1-tert-butylpiperidin-3-yl]methyl methanesulfonate
CID 164945767

Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate (CID 87320907) is [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate is COCCN1CCC(COS(C)(=O)=O)C1.
What is the InChIKey of [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is DKTRVIIBCOICLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO4S/c1-13-6-5-10-4-3-9(7-10)8-14-15(2,11)12/h9H,3-8H2,1-2H3.
What are the key properties of [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate?
[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 237.32 g/mol, XLogP of -0.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxyethyl)pyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 87320907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).