ethyl 4-methylsulfonylpiperidine-4-carboxylate

C9H17NO4S — CID 66977147

IUPACethyl 4-methylsulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCNCC1
InChIInChI=1S/C9H17NO4S/c1-3-14-8(11)9(15(2,12)13)4-6-10-7-5-9/h10H,3-7H2,1-2H3
InChIKeyJDVPCMZDWCAGOJ-UHFFFAOYSA-N
MW235.30 g/mol
LogP-0.28
Rot. Bonds3

About ethyl 4-methylsulfonylpiperidine-4-carboxylate

ethyl 4-methylsulfonylpiperidine-4-carboxylate (PubChem CID 66977147) has the molecular formula C9H17NO4S and a molecular weight of 235.30 g/mol. Its IUPAC name is ethyl 4-methylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-methylsulfonylpiperidine-4-carboxylate
PubChem CID66977147
Molecular FormulaC9H17NO4S
Molecular Weight235.30 g/mol
Exact Mass235.09
IUPAC Nameethyl 4-methylsulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(C)(=O)=O)CCNCC1
InChIInChI=1S/C9H17NO4S/c1-3-14-8(11)9(15(2,12)13)4-6-10-7-5-9/h10H,3-7H2,1-2H3
InChIKeyJDVPCMZDWCAGOJ-UHFFFAOYSA-N
XLogP-0.28
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methylsulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 4-methylsulfonylpiperidine-4-carboxylate (CID 66977147) is ethyl 4-methylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-methylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 4-methylsulfonylpiperidine-4-carboxylate is CCOC(=O)C1(S(C)(=O)=O)CCNCC1.
What is the InChIKey of ethyl 4-methylsulfonylpiperidine-4-carboxylate?
The InChIKey is JDVPCMZDWCAGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO4S/c1-3-14-8(11)9(15(2,12)13)4-6-10-7-5-9/h10H,3-7H2,1-2H3.
What are the key properties of ethyl 4-methylsulfonylpiperidine-4-carboxylate?
ethyl 4-methylsulfonylpiperidine-4-carboxylate has a molecular weight of 235.30 g/mol, XLogP of -0.28, 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 is sourced from PubChem (CID 66977147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).