methyl 1-methylsulfonylpiperidine-4-carboxylate

C8H15NO4S — CID 2763709

IUPACmethyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H15NO4S/c1-13-8(10)7-3-5-9(6-4-7)14(2,11)12/h7H,3-6H2,1-2H3
InChIKeyBEZZIYNUEDUKHC-UHFFFAOYSA-N
MW221.28 g/mol
LogP-0.17
Rot. Bonds2

About methyl 1-methylsulfonylpiperidine-4-carboxylate

methyl 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 2763709) has the molecular formula C8H15NO4S and a molecular weight of 221.28 g/mol. Its IUPAC name is methyl 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID2763709
Molecular FormulaC8H15NO4S
Molecular Weight221.28 g/mol
Exact Mass221.07
IUPAC Namemethyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCOC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C8H15NO4S/c1-13-8(10)7-3-5-9(6-4-7)14(2,11)12/h7H,3-6H2,1-2H3
InChIKeyBEZZIYNUEDUKHC-UHFFFAOYSA-N
XLogP-0.17
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.28
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of methyl 1-methylsulfonylpiperidine-4-carboxylate (CID 2763709) is methyl 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for methyl 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for methyl 1-methylsulfonylpiperidine-4-carboxylate is COC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is BEZZIYNUEDUKHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO4S/c1-13-8(10)7-3-5-9(6-4-7)14(2,11)12/h7H,3-6H2,1-2H3.
What are the key properties of methyl 1-methylsulfonylpiperidine-4-carboxylate?
methyl 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 221.28 g/mol, XLogP of -0.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 2763709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).