ethyl 1-methylsulfonylpiperidine-4-carboxylate

C9H17NO4S — CID 669104

IUPACethyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H17NO4S/c1-3-14-9(11)8-4-6-10(7-5-8)15(2,12)13/h8H,3-7H2,1-2H3
InChIKeyZEISHOJDDIABID-UHFFFAOYSA-N
MW235.30 g/mol
LogP0.22
Rot. Bonds3

About ethyl 1-methylsulfonylpiperidine-4-carboxylate

ethyl 1-methylsulfonylpiperidine-4-carboxylate (PubChem CID 669104) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is ethyl 1-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methylsulfonylpiperidine-4-carboxylate
PubChem CID669104
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nameethyl 1-methylsulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C9H17NO4S/c1-3-14-9(11)8-4-6-10(7-5-8)15(2,12)13/h8H,3-7H2,1-2H3
InChIKeyZEISHOJDDIABID-UHFFFAOYSA-N
XLogP0.22
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methanesulfonylpiperidine-4-carboxylic acid
CID 774012
Methyl 1-(methylsulfonyl)-4-piperidinecarboxylate
CID 2763709
Ethyl 1-(chlorosulfonyl)piperidine-4-carboxylate
CID 16228198
Ethyl 1-(fluorosulfonyl)piperidine-4-carboxylate
CID 122235964
Methyl 1-(2-sulfamoylethyl)piperidine-4-carboxylate
CID 56828082
Methyl 1-(imino(methyl)oxo-lambda6-sulfanyl)piperidine-4-carboxylate hydrochloride
CID 145874326
2,2-Dimethylpropyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 72023293
propan-2-yl 2-[(3R)-1-methylsulfonylpiperidin-3-yl]acetate
CID 164638801
Ethyl 1-(1,1,2,2,3,3-hexafluoropropylsulfonyl)piperidine-4-carboxylate
CID 58527739
1,1,1,3,3,3-Hexafluoropropan-2-yl 1-methylsulfonylpiperidine-4-carboxylate
CID 90131005
2,2,3,3,3-Pentafluoropropyl 1-methylsulfonylpiperidine-4-carboxylate
CID 90131045
Ethyl 1-(difluoromethylsulfonyl)piperidine-4-carboxylate
CID 43608126

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-methylsulfonylpiperidine-4-carboxylate (CID 669104) is ethyl 1-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-methylsulfonylpiperidine-4-carboxylate is CCOC(=O)C1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of ethyl 1-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is ZEISHOJDDIABID-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-14-9(11)8-4-6-10(7-5-8)15(2,12)13/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 1-methylsulfonylpiperidine-4-carboxylate?
ethyl 1-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 235.30 g/mol, XLogP of 0.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 669104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).