ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate

C17H23NO3S — CID 2940330

IUPACethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSCc2ccccc2)C1
InChIInChI=1S/C17H23NO3S/c1-2-21-17(20)15-9-6-10-18(11-15)16(19)13-22-12-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyHWYMERKMLMFJGH-UHFFFAOYSA-N
MW321.44 g/mol
LogP2.72
Rot. Bonds6

About ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate

ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate (PubChem CID 2940330) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
PubChem CID2940330
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Nameethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSCc2ccccc2)C1
InChIInChI=1S/C17H23NO3S/c1-2-21-17(20)15-9-6-10-18(11-15)16(19)13-22-12-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyHWYMERKMLMFJGH-UHFFFAOYSA-N
XLogP2.72
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Ethyl 1-(2-phenylethyl)-3-piperidinecarboxylate
CID 2845965
Ethyl 1-(3-phenyl-2-propen-1-yl)-3-piperidinecarboxylate
CID 5721691
Ethyl 1-(benzylsulfonyl)piperidine-3-carboxylate
CID 654124
Ethyl 1-(3-phenylbutyl)-3-piperidinecarboxylate
CID 2845640
Ethyl 1-(3-phenylpropanoyl)piperidine-3-carboxylate
CID 2905874
Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
Ethyl 1-(3-phenylbutanoyl)-3-piperidinecarboxylate
CID 2914344
Ethyl 1-[(4-methylphenyl)acetyl]-3-piperidinecarboxylate
CID 2940373
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
Ethyl 1-(3-phenylpropyl)-3-piperidinecarboxylate hydrochloride
CID 6603291
Ethyl 1-{2-[(4-methylphenyl)thio]ethyl}-3-piperidinecarboxylate hydrochloride
CID 6460105
Ethyl 3-(2-methylbenzyl)-1-[(methylthio)acetyl]-3-piperidinecarboxylate
CID 23724077

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate (CID 2940330) is ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSCc2ccccc2)C1.
What is the InChIKey of ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate?
The InChIKey is HWYMERKMLMFJGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-2-21-17(20)15-9-6-10-18(11-15)16(19)13-22-12-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3.
What are the key properties of ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate?
ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate has a molecular weight of 321.44 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-benzylsulfanylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 2940330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).