(1-ethylpiperidin-4-yl)methyl methanesulfonate

C9H19NO3S — CID 87404804

IUPAC(1-ethylpiperidin-4-yl)methyl methanesulfonate
SMILESCCN1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C9H19NO3S/c1-3-10-6-4-9(5-7-10)8-13-14(2,11)12/h9H,3-8H2,1-2H3
InChIKeyGMNSGCNWSVRYNZ-UHFFFAOYSA-N
MW221.32 g/mol
LogP0.69
Rot. Bonds4

About (1-ethylpiperidin-4-yl)methyl methanesulfonate

(1-ethylpiperidin-4-yl)methyl methanesulfonate (PubChem CID 87404804) has the molecular formula C9H19NO3S and a molecular weight of 221.32 g/mol. Its IUPAC name is (1-ethylpiperidin-4-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(1-ethylpiperidin-4-yl)methyl methanesulfonate
PubChem CID87404804
Molecular FormulaC9H19NO3S
Molecular Weight221.32 g/mol
Exact Mass221.11
IUPAC Name(1-ethylpiperidin-4-yl)methyl methanesulfonate
SMILESCCN1CCC(COS(C)(=O)=O)CC1
InChIInChI=1S/C9H19NO3S/c1-3-10-6-4-9(5-7-10)8-13-14(2,11)12/h9H,3-8H2,1-2H3
InChIKeyGMNSGCNWSVRYNZ-UHFFFAOYSA-N
XLogP0.69
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.32
LogP ≤ 50.69
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

4-(Ethoxymethyl)-1-methylsulfonylpiperidine
CID 72015221
Methanesulfonic Acid 3-piperidin-1-yl-propyl ester
CID 54537902
(1-Tert-butyl-4-fluoropiperidin-4-yl)methyl methanesulfonate
CID 87317220
[(3S,4R)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90155906
[(3S,4S)-1-tert-butyl-3-fluoropiperidin-4-yl]methyl methanesulfonate
CID 90156003
(1-But-3-ynyl-3,3-difluoropiperidin-4-yl)methyl methanesulfonate
CID 177950111
4-(2-Methoxyethoxymethyl)-1-methylsulfonylpiperidine
CID 49670848
1-Methylsulfonyl-4-(prop-2-ynoxymethyl)piperidine
CID 49670850
O-[(1-methylsulfonylpiperidin-4-yl)methyl]hydroxylamine
CID 39242101
(1-Pentylpiperidin-3-yl)methyl methanesulfonate
CID 53867908
3-(1-Propan-2-ylpiperidin-4-yl)propyl methanesulfonate
CID 57454562
4-(Methoxymethyl)-1-(methylsulfonyl)piperidine
CID 57580422

Frequently Asked Questions

What is the IUPAC name of (1-ethylpiperidin-4-yl)methyl methanesulfonate?
The IUPAC name of (1-ethylpiperidin-4-yl)methyl methanesulfonate (CID 87404804) is (1-ethylpiperidin-4-yl)methyl methanesulfonate.
What is the SMILES notation for (1-ethylpiperidin-4-yl)methyl methanesulfonate?
The canonical SMILES for (1-ethylpiperidin-4-yl)methyl methanesulfonate is CCN1CCC(COS(C)(=O)=O)CC1.
What is the InChIKey of (1-ethylpiperidin-4-yl)methyl methanesulfonate?
The InChIKey is GMNSGCNWSVRYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO3S/c1-3-10-6-4-9(5-7-10)8-13-14(2,11)12/h9H,3-8H2,1-2H3.
What are the key properties of (1-ethylpiperidin-4-yl)methyl methanesulfonate?
(1-ethylpiperidin-4-yl)methyl methanesulfonate has a molecular weight of 221.32 g/mol, XLogP of 0.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylpiperidin-4-yl)methyl methanesulfonate is sourced from PubChem (CID 87404804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).