ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate

C18H25NO5S — CID 2975022

IUPACethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H25NO5S/c1-2-24-18(21)16-8-11-19(12-9-16)17(20)10-13-25(22,23)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
InChIKeyAAVBLVLCZWDKLU-UHFFFAOYSA-N
MW367.47 g/mol
LogP1.79
Rot. Bonds7

About ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate

ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate (PubChem CID 2975022) has the molecular formula C18H25NO5S and a molecular weight of 367.47 g/mol. Its IUPAC name is ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate
PubChem CID2975022
Molecular FormulaC18H25NO5S
Molecular Weight367.47 g/mol
Exact Mass367.15
IUPAC Nameethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CCS(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H25NO5S/c1-2-24-18(21)16-8-11-19(12-9-16)17(20)10-13-25(22,23)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3
InChIKeyAAVBLVLCZWDKLU-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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate (CID 2975022) is ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CCS(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate?
The InChIKey is AAVBLVLCZWDKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO5S/c1-2-24-18(21)16-8-11-19(12-9-16)17(20)10-13-25(22,23)14-15-6-4-3-5-7-15/h3-7,16H,2,8-14H2,1H3.
What are the key properties of ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-carboxylate?
ethyl 1-(3-benzylsulfonylpropanoyl)piperidine-4-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-4-carboxylate is sourced from PubChem (CID 2975022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).