ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate

C17H25NO4S — CID 99997104

IUPACethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)CC)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25NO4S/c1-3-22-16(19)17(23(20,21)4-2)10-12-18(13-11-17)14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3
InChIKeyAEDDVESRFFDHDI-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.02
Rot. Bonds6

About ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate

ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate (PubChem CID 99997104) has the molecular formula C17H25NO4S and a molecular weight of 339.46 g/mol. Its IUPAC name is ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
PubChem CID99997104
Molecular FormulaC17H25NO4S
Molecular Weight339.46 g/mol
Exact Mass339.15
IUPAC Nameethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate
SMILESCCOC(=O)C1(S(=O)(=O)CC)CCN(Cc2ccccc2)CC1
InChIInChI=1S/C17H25NO4S/c1-3-22-16(19)17(23(20,21)4-2)10-12-18(13-11-17)14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3
InChIKeyAEDDVESRFFDHDI-UHFFFAOYSA-N
XLogP2.02
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-benzyl-4-[4-(3-methylbutoxy)phenyl]sulfonylpiperidine-4-carboxylate
CID 10906839
ethyl 1-benzyl-4-[hydroxy(methoxy)methyl]piperidine-4-carboxylate
CID 163783877
ethyl 4-benzamido-1-benzylpiperidine-4-carboxylate
CID 3044661
ethyl 1-benzyl-3-ethylpyrrolidine-3-carboxylate
CID 59511336
ethyl 4-(4-methoxyphenyl)sulfonyl-1-[(4-methylphenyl)methyl]piperidine-4-carboxylate
CID 3754898
ethyl 1-benzyl-4-cyclohexylpiperidine-4-carboxylate
CID 177342640
ethyl 1-benzyl-3-(fluoromethyl)pyrrolidine-3-carboxylate
CID 54443836
ethyl (4R)-1-benzyl-4-bromo-3-oxopiperidine-4-carboxylate
CID 95731690
1-benzyl-4-ethoxypiperidine-4-carboxylic acid
CID 84711075
methyl 4-amino-1-benzylpiperidine-4-carboxylate
CID 3044632
ethyl 2-[4-benzyl-7,10-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
CID 14031656
ethyl 1-benzyl-3-(propylamino)pyrrolidine-3-carboxylate
CID 60796783

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate (CID 99997104) is ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate is CCOC(=O)C1(S(=O)(=O)CC)CCN(Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate?
The InChIKey is AEDDVESRFFDHDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4S/c1-3-22-16(19)17(23(20,21)4-2)10-12-18(13-11-17)14-15-8-6-5-7-9-15/h5-9H,3-4,10-14H2,1-2H3.
What are the key properties of ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate?
ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.02, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-ethylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 99997104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).