ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride

C9H18ClNO4S — CID 66977146

IUPACethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(S(C)(=O)=O)CCNCC1.Cl
InChIInChI=1S/C9H17NO4S.ClH/c1-3-14-8(11)9(15(2,12)13)4-6-10-7-5-9;/h10H,3-7H2,1-2H3;1H
InChIKeyNSNZUKCRKAXQST-UHFFFAOYSA-N
MW271.77 g/mol
LogP0.14
Rot. Bonds3

About ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride

ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride (PubChem CID 66977146) has the molecular formula C9H18ClNO4S and a molecular weight of 271.77 g/mol. Its IUPAC name is ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride
PubChem CID66977146
Molecular FormulaC9H18ClNO4S
Molecular Weight271.77 g/mol
Exact Mass271.06
IUPAC Nameethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1(S(C)(=O)=O)CCNCC1.Cl
InChIInChI=1S/C9H17NO4S.ClH/c1-3-14-8(11)9(15(2,12)13)4-6-10-7-5-9;/h10H,3-7H2,1-2H3;1H
InChIKeyNSNZUKCRKAXQST-UHFFFAOYSA-N
XLogP0.14
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-Methanesulfonylpiperidine-4-carboxylic acid
CID 65990522
Ethyl 4-methanesulfonylpiperidine-4-carboxylate
CID 66977147
Ethyl 4-(methylthio)piperidine-4-carboxylate hydrochloride
CID 66977253
Ethyl 4-(methylsulfanyl)piperidine-4-carboxylate
CID 66977254
Ethyl 2-methylsulfonyl-2-piperidin-4-ylacetate
CID 69332755
2-(Piperidine-4-carbonyloxy)ethanesulfonic acid
CID 129061942
Methyl 4-(ethylamino)-2-methyl-2-methylsulfonylbutanoate
CID 134372943
Methyl 4-(butylamino)-2-methyl-2-methylsulfonylbutanoate
CID 134372972
Methyl 2-methyl-2-methylsulfonyl-4-(propylamino)butanoate
CID 134372977
4-Methylsulfonylpiperidine-4-carboxylic acid;hydrochloride
CID 140579395
Ethyl 2-(3-methylsulfonylpiperidin-4-yl)acetate
CID 173291511
Ethyl 1-[2-(3-amino-3-oxopropyl)sulfonylethyl]piperidine-4-carboxylate
CID 27152486

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride (CID 66977146) is ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride is CCOC(=O)C1(S(C)(=O)=O)CCNCC1.Cl.
What is the InChIKey of ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride?
The InChIKey is NSNZUKCRKAXQST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S.ClH/c1-3-14-8(11)9(15(2,12)13)4-6-10-7-5-9;/h10H,3-7H2,1-2H3;1H.
What are the key properties of ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride?
ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride has a molecular weight of 271.77 g/mol, XLogP of 0.14, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methylsulfonylpiperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 66977146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).