ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate

C18H25NO5S — CID 2975029

IUPACethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H25NO5S/c1-2-24-18(21)16-9-6-11-19(13-16)17(20)10-12-25(22,23)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyZOVOZRHQOLGXJI-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.79
Rot. Bonds7

About ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate

ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate (PubChem CID 2975029) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate
PubChem CID2975029
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nameethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1
InChIInChI=1S/C18H25NO5S/c1-2-24-18(21)16-9-6-11-19(13-16)17(20)10-12-25(22,23)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3
InChIKeyZOVOZRHQOLGXJI-UHFFFAOYSA-N
XLogP1.79
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 51.79
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-[(benzylsulfonyl)acetyl]-3-piperidinecarboxylate
CID 2952944
Ethyl 1-{[(4-methylphenyl)sulfanyl]acetyl}piperidine-3-carboxylate
CID 2953143
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-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate?
The IUPAC name of ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate (CID 2975029) is ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CCS(=O)(=O)Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate?
The InChIKey is ZOVOZRHQOLGXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-2-24-18(21)16-9-6-11-19(13-16)17(20)10-12-25(22,23)14-15-7-4-3-5-8-15/h3-5,7-8,16H,2,6,9-14H2,1H3.
What are the key properties of ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate?
ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate has a molecular weight of 367.47 g/mol, XLogP of 1.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 2975029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).