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

C17H23NO5S — CID 2952944

IUPACethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H23NO5S/c1-2-23-17(20)15-9-6-10-18(11-15)16(19)13-24(21,22)12-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyNZFLQIUKSPSTQY-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.40
Rot. Bonds6

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

ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate (PubChem CID 2952944) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate
PubChem CID2952944
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Nameethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C17H23NO5S/c1-2-23-17(20)15-9-6-10-18(11-15)16(19)13-24(21,22)12-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3
InChIKeyNZFLQIUKSPSTQY-UHFFFAOYSA-N
XLogP1.40
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-(benzylsulfonyl)piperidine-3-carboxylate
CID 654124
Ethyl 1-[(phenylthio)acetyl]-3-piperidinecarboxylate
CID 2914135
Ethyl 1-[(benzylthio)acetyl]-3-piperidinecarboxylate
CID 2940330
1-(3-Phenylmethanesulfonyl-propionyl)-piperidine-4-carboxylic acid ethyl ester
CID 2975022
ethyl (3R)-1-[4-(benzenesulfonyl)-4-methylpentyl]piperidine-3-carboxylate
CID 44408813
ethyl (3S)-1-[4-(benzenesulfonyl)-4-methylpentyl]piperidine-3-carboxylate
CID 44408995
Ethyl 1-{2-[(4-methylphenyl)thio]ethyl}-3-piperidinecarboxylate hydrochloride
CID 6460105
Ethyl 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine-3-carboxylate
CID 2953143
Ethyl 1-[3-(benzylsulfonyl)propanoyl]piperidine-3-carboxylate
CID 2975029
Ethyl 1-(4-methylphenyl)sulfonyl-2-oxopiperidine-3-carboxylate
CID 138595257
Ethyl 1-[2-(4-methylphenyl)sulfanylethyl]piperidine-3-carboxylate
CID 6460106
[1-[1-(4-Methylphenyl)sulfonyl-2-oxopiperidin-3-yl]-2,2-bis(methylsulfanyl)ethyl] acetate
CID 10884518

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate (CID 2952944) is ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate?
The InChIKey is NZFLQIUKSPSTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-2-23-17(20)15-9-6-10-18(11-15)16(19)13-24(21,22)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-benzylsulfonylacetyl)piperidine-3-carboxylate?
ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 1.40, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-benzylsulfonylacetyl)piperidine-3-carboxylate is sourced from PubChem (CID 2952944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).