methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate

C12H17NO5S — CID 84755122

IUPACmethyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)C2CCCNC2)o1
InChIInChI=1S/C12H17NO5S/c1-17-12(14)11-5-4-9(18-11)8-19(15,16)10-3-2-6-13-7-10/h4-5,10,13H,2-3,6-8H2,1H3
InChIKeyDLMPLQOIMQVTAB-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.73
Rot. Bonds4

About methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate

methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate (PubChem CID 84755122) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate
PubChem CID84755122
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Namemethyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate
SMILESCOC(=O)c1ccc(CS(=O)(=O)C2CCCNC2)o1
InChIInChI=1S/C12H17NO5S/c1-17-12(14)11-5-4-9(18-11)8-19(15,16)10-3-2-6-13-7-10/h4-5,10,13H,2-3,6-8H2,1H3
InChIKeyDLMPLQOIMQVTAB-UHFFFAOYSA-N
XLogP0.73
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-{[(2-aminoethyl)sulfanyl]methyl}furan-2-carboxylate
CID 2814722
[2-(Cyclopentylamino)-2-oxoethyl] 5-(methylsulfanylmethyl)furan-2-carboxylate
CID 4784227
Methyl 5-[[2-(methylamino)-2-oxoethyl]sulfanylmethyl]furan-2-carboxylate
CID 16259347
Methyl 5-(2-aminoethylsulfanylmethyl)furan-2-carboxylate;hydrochloride
CID 2814721
Methyl 5-(methanesulfonylmethyl)furan-2-carboxylate
CID 33778574
Methyl 5-[(4-oxoazetidin-2-yl)sulfanylmethyl]furan-2-carboxylate
CID 54175603
Methyl 5-(propan-2-ylsulfonylmethyl)furan-2-carboxylate
CID 58143919
2-[(5-Methoxycarbonylfuran-2-yl)methylsulfanyl]ethylazanium
CID 7195083
[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468727
[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 5-(phenoxymethyl)furan-2-carboxylate
CID 7468728
[(2S)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857964
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 5-(phenoxymethyl)furan-2-carboxylate
CID 8857975

Frequently Asked Questions

What is the IUPAC name of methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate?
The IUPAC name of methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate (CID 84755122) is methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate.
What is the SMILES notation for methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate?
The canonical SMILES for methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate is COC(=O)c1ccc(CS(=O)(=O)C2CCCNC2)o1.
What is the InChIKey of methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate?
The InChIKey is DLMPLQOIMQVTAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c1-17-12(14)11-5-4-9(18-11)8-19(15,16)10-3-2-6-13-7-10/h4-5,10,13H,2-3,6-8H2,1H3.
What are the key properties of methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate?
methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate has a molecular weight of 287.34 g/mol, XLogP of 0.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(piperidin-3-ylsulfonylmethyl)furan-2-carboxylate is sourced from PubChem (CID 84755122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).