[4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate

C7H16N2O3S — CID 163768983

IUPAC[4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate
SMILESCNC1CNCC1COS(C)(=O)=O
InChIInChI=1S/C7H16N2O3S/c1-8-7-4-9-3-6(7)5-12-13(2,10)11/h6-9H,3-5H2,1-2H3
InChIKeyMEUQIBDQFFRTRU-UHFFFAOYSA-N
MW208.28 g/mol
LogP-1.23
Rot. Bonds4

About [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate

[4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate (PubChem CID 163768983) has the molecular formula C7H16N2O3S and a molecular weight of 208.28 g/mol. Its IUPAC name is [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate
PubChem CID163768983
Molecular FormulaC7H16N2O3S
Molecular Weight208.28 g/mol
Exact Mass208.09
IUPAC Name[4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate
SMILESCNC1CNCC1COS(C)(=O)=O
InChIInChI=1S/C7H16N2O3S/c1-8-7-4-9-3-6(7)5-12-13(2,10)11/h6-9H,3-5H2,1-2H3
InChIKeyMEUQIBDQFFRTRU-UHFFFAOYSA-N
XLogP-1.23
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3R)-pyrrolidin-3-yl]methyl methanesulfonate
CID 18712867
[(3S)-pyrrolidin-3-yl]methyl methanesulfonate
CID 18712868
(Pyrrolidin-3-yl)methyl methanesulfonate
CID 22662916
N-[2-(oxolan-3-ylmethylamino)ethyl]methanesulfonamide
CID 43208180
N-[2-methyl-1-(oxolan-3-ylmethylamino)propan-2-yl]methanesulfonamide
CID 63860370
N-(pyrrolidin-3-ylmethoxy)methanesulfonamide
CID 84114138
N-[2-[1-(oxolan-3-yl)ethylamino]ethyl]methanesulfonamide
CID 115713368

Frequently Asked Questions

What is the IUPAC name of [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate?
The IUPAC name of [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate (CID 163768983) is [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate.
What is the SMILES notation for [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate?
The canonical SMILES for [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate is CNC1CNCC1COS(C)(=O)=O.
What is the InChIKey of [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate?
The InChIKey is MEUQIBDQFFRTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2O3S/c1-8-7-4-9-3-6(7)5-12-13(2,10)11/h6-9H,3-5H2,1-2H3.
What are the key properties of [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate?
[4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate has a molecular weight of 208.28 g/mol, XLogP of -1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(methylamino)pyrrolidin-3-yl]methyl methanesulfonate is sourced from PubChem (CID 163768983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).