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

C16H25NO4S — CID 118342664

IUPAC[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate
SMILESCC(C)COc1cccc(CN2CCC(OS(C)(=O)=O)C2)c1
InChIInChI=1S/C16H25NO4S/c1-13(2)12-20-15-6-4-5-14(9-15)10-17-8-7-16(11-17)21-22(3,18)19/h4-6,9,13,16H,7-8,10-12H2,1-3H3
InChIKeyGRBZWGVXMMECLP-UHFFFAOYSA-N
MW327.45 g/mol
LogP2.27
Rot. Bonds7

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

[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate (PubChem CID 118342664) has the molecular formula C16H25NO4S and a molecular weight of 327.45 g/mol. Its IUPAC name is [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate
PubChem CID118342664
Molecular FormulaC16H25NO4S
Molecular Weight327.45 g/mol
Exact Mass327.15
IUPAC Name[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate
SMILESCC(C)COc1cccc(CN2CCC(OS(C)(=O)=O)C2)c1
InChIInChI=1S/C16H25NO4S/c1-13(2)12-20-15-6-4-5-14(9-15)10-17-8-7-16(11-17)21-22(3,18)19/h4-6,9,13,16H,7-8,10-12H2,1-3H3
InChIKeyGRBZWGVXMMECLP-UHFFFAOYSA-N
XLogP2.27
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] 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

(3S)-N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide
CID 125491998
N'-hydroxy-1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidine-3-carboximidamide
CID 123192059
1-[[3-(2-methylpropoxy)phenyl]methyl]piperidine-4-carbohydrazide
CID 54848162
(3S)-1-[(3-ethoxyphenyl)methyl]pyrrolidin-3-ol
CID 103882936
2-[[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl]methoxymethyl]pyridine
CID 118348745
1-benzyl-3-(2-methylpropoxy)pyrrolidine
CID 67473333
(1S,5R,6R)-3-[[3-(2-methylpropoxy)phenyl]methyl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 137344488
2-[1-[(3-ethoxyphenyl)methyl]piperidin-4-yl]oxyacetic acid
CID 65065761
(4-methylpiperazin-1-yl)-[4-[[3-(2-methylpropoxy)phenyl]methyl]piperazin-2-yl]methanone
CID 56884568
(4-methylpiperazin-1-yl)-[(2R)-4-[[3-(2-methylpropoxy)phenyl]methyl]piperazin-2-yl]methanone
CID 95708990
(3R)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-ol
CID 63365148
5-(3-fluoro-2-pyridinyl)-3-[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl]-1,2,4-oxadiazole
CID 118348917

Frequently Asked Questions

What is the IUPAC name of [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate?
The IUPAC name of [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate (CID 118342664) is [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate.
What is the SMILES notation for [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate?
The canonical SMILES for [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate is CC(C)COc1cccc(CN2CCC(OS(C)(=O)=O)C2)c1.
What is the InChIKey of [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate?
The InChIKey is GRBZWGVXMMECLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO4S/c1-13(2)12-20-15-6-4-5-14(9-15)10-17-8-7-16(11-17)21-22(3,18)19/h4-6,9,13,16H,7-8,10-12H2,1-3H3.
What are the key properties of [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate?
[1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate has a molecular weight of 327.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-(2-methylpropoxy)phenyl]methyl]pyrrolidin-3-yl] methanesulfonate is sourced from PubChem (CID 118342664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).