methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate

C15H21NO6S — CID 71809163

IUPACmethyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CCN(C(=O)c2cc(C)oc2C)CC1
InChIInChI=1S/C15H21NO6S/c1-10-8-13(11(2)22-10)15(18)16-6-4-12(5-7-16)23(19,20)9-14(17)21-3/h8,12H,4-7,9H2,1-3H3
InChIKeySANVXUKQUBPHIO-UHFFFAOYSA-N
MW343.40 g/mol
LogP1.09
Rot. Bonds4

About methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate

methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate (PubChem CID 71809163) has the molecular formula C15H21NO6S and a molecular weight of 343.40 g/mol. Its IUPAC name is methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate
PubChem CID71809163
Molecular FormulaC15H21NO6S
Molecular Weight343.40 g/mol
Exact Mass343.11
IUPAC Namemethyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate
SMILESCOC(=O)CS(=O)(=O)C1CCN(C(=O)c2cc(C)oc2C)CC1
InChIInChI=1S/C15H21NO6S/c1-10-8-13(11(2)22-10)15(18)16-6-4-12(5-7-16)23(19,20)9-14(17)21-3/h8,12H,4-7,9H2,1-3H3
InChIKeySANVXUKQUBPHIO-UHFFFAOYSA-N
XLogP1.09
TPSA93.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.40
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[(3R)-1-(2,5-dimethylfuran-3-carbonyl)pyrrolidin-3-yl]sulfanylacetate
CID 99981985
2-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]-N-methyl-2-oxoethanesulfonamide
CID 136513320
[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 134026633
1-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]ethanone
CID 2101213
(2,5-dimethylfuran-3-yl)-[4-(ethylamino)-3-methylpiperidin-1-yl]methanone
CID 114498416
methyl 2-[1-[(4-methoxyphenyl)methylcarbamoyl]piperidin-4-yl]sulfonylacetate
CID 71809168
N-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
CID 47067173
(3,5-dimethoxyphenyl)-[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methanone
CID 32824162
1-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]-4-(methylsulfonylmethyl)pyrrolidin-2-one
CID 126899960
2-[1-(4-methoxybenzoyl)piperidin-4-yl]sulfonyl-N-methylacetamide
CID 90592519
methyl 5-[[4-(2,5-dimethylfuran-3-carbonyl)piperazin-1-yl]methyl]-2-methylfuran-3-carboxylate
CID 78898993
(2,5-dimethylfuran-3-yl)-[(3R)-3-(4-methoxyphenyl)pyrrolidin-1-yl]methanone
CID 93480756

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate?
The IUPAC name of methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate (CID 71809163) is methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate.
What is the SMILES notation for methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate?
The canonical SMILES for methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate is COC(=O)CS(=O)(=O)C1CCN(C(=O)c2cc(C)oc2C)CC1.
What is the InChIKey of methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate?
The InChIKey is SANVXUKQUBPHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO6S/c1-10-8-13(11(2)22-10)15(18)16-6-4-12(5-7-16)23(19,20)9-14(17)21-3/h8,12H,4-7,9H2,1-3H3.
What are the key properties of methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate?
methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate has a molecular weight of 343.40 g/mol, XLogP of 1.09, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,5-dimethylfuran-3-carbonyl)piperidin-4-yl]sulfonylacetate is sourced from PubChem (CID 71809163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).