methyl (1-methylpiperidin-3-yl)methanesulfonate

C8H17NO3S — CID 175223717

IUPACmethyl (1-methylpiperidin-3-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1CCCN(C)C1
InChIInChI=1S/C8H17NO3S/c1-9-5-3-4-8(6-9)7-13(10,11)12-2/h8H,3-7H2,1-2H3
InChIKeyLHYHRMVTJZYGPM-UHFFFAOYSA-N
MW207.29 g/mol
LogP0.30
Rot. Bonds3

About methyl (1-methylpiperidin-3-yl)methanesulfonate

methyl (1-methylpiperidin-3-yl)methanesulfonate (PubChem CID 175223717) has the molecular formula C8H17NO3S and a molecular weight of 207.29 g/mol. Its IUPAC name is methyl (1-methylpiperidin-3-yl)methanesulfonate.

Molecular Properties

Compound Namemethyl (1-methylpiperidin-3-yl)methanesulfonate
PubChem CID175223717
Molecular FormulaC8H17NO3S
Molecular Weight207.29 g/mol
Exact Mass207.09
IUPAC Namemethyl (1-methylpiperidin-3-yl)methanesulfonate
SMILESCOS(=O)(=O)CC1CCCN(C)C1
InChIInChI=1S/C8H17NO3S/c1-9-5-3-4-8(6-9)7-13(10,11)12-2/h8H,3-7H2,1-2H3
InChIKeyLHYHRMVTJZYGPM-UHFFFAOYSA-N
XLogP0.30
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.29
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;3-ethyl-1-methylpiperidine
CID 142833851
(3S)-3-(methoxymethyl)-1-methylpiperidine
CID 58134332
N-methyl-N-[(1-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 66804167
(3S)-3-(chloromethyl)-1-methylpiperidine
CID 1268113
2-[(3R)-1-methylpiperidin-3-yl]acetic acid
CID 67245614
1-methyl-3-(propoxymethyl)piperidine
CID 148501632
3-(ethenoxymethyl)-1-methylpiperidine
CID 122664385
1-chloro-N-[(1-methylpiperidin-3-yl)methyl]methanesulfonamide
CID 63666439
ethane;(1-methylpiperidin-3-yl)methanol
CID 142013659
bis(3-ethyl-1-methylpyrrolidine);1-methylpyrrolidine
CID 161292212
N-(methoxymethyl)-N-methyl-1-(1-methylpiperidin-3-yl)methanamine
CID 115258790
3-(1-methylpiperidin-3-yl)propanal
CID 83905184

Frequently Asked Questions

What is the IUPAC name of methyl (1-methylpiperidin-3-yl)methanesulfonate?
The IUPAC name of methyl (1-methylpiperidin-3-yl)methanesulfonate (CID 175223717) is methyl (1-methylpiperidin-3-yl)methanesulfonate.
What is the SMILES notation for methyl (1-methylpiperidin-3-yl)methanesulfonate?
The canonical SMILES for methyl (1-methylpiperidin-3-yl)methanesulfonate is COS(=O)(=O)CC1CCCN(C)C1.
What is the InChIKey of methyl (1-methylpiperidin-3-yl)methanesulfonate?
The InChIKey is LHYHRMVTJZYGPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO3S/c1-9-5-3-4-8(6-9)7-13(10,11)12-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl (1-methylpiperidin-3-yl)methanesulfonate?
methyl (1-methylpiperidin-3-yl)methanesulfonate has a molecular weight of 207.29 g/mol, XLogP of 0.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1-methylpiperidin-3-yl)methanesulfonate is sourced from PubChem (CID 175223717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).