ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate

C15H31NO6S — CID 176706720

IUPACethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate
SMILESCC.CC.COC(=O)OC1CCN(C(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H19NO6S.2C2H6/c1-17-11(14)18-9-3-6-12(7-4-9)10(13)5-8-19(2,15)16;2*1-2/h9H,3-8H2,1-2H3;2*1-2H3
InChIKeyYOFHFVMNXLICJY-UHFFFAOYSA-N
MW353.48 g/mol
LogP2.25
Rot. Bonds4

About ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate

ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate (PubChem CID 176706720) has the molecular formula C15H31NO6S and a molecular weight of 353.48 g/mol. Its IUPAC name is ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate.

Molecular Properties

Compound Nameethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate
PubChem CID176706720
Molecular FormulaC15H31NO6S
Molecular Weight353.48 g/mol
Exact Mass353.19
IUPAC Nameethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate
SMILESCC.CC.COC(=O)OC1CCN(C(=O)CCS(C)(=O)=O)CC1
InChIInChI=1S/C11H19NO6S.2C2H6/c1-17-11(14)18-9-3-6-12(7-4-9)10(13)5-8-19(2,15)16;2*1-2/h9H,3-8H2,1-2H3;2*1-2H3
InChIKeyYOFHFVMNXLICJY-UHFFFAOYSA-N
XLogP2.25
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.48
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
CID 63876697
3-chloro-1-(4-methoxypiperidin-1-yl)propan-1-one
CID 43373029
1-(3-aminopyrrolidin-1-yl)-3-methylsulfonylpropan-1-one
CID 62068727
3-methylsulfonyl-1-piperazin-1-ylpropan-1-one
CID 61003211
1-(3-methylsulfonylpropanoyl)piperidin-4-one
CID 164545442
methyl 4-[4-(methanesulfonamido)piperidin-1-yl]-4-oxobutanoate
CID 110819832
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-methylsulfonylpropan-1-one
CID 113284794
methyl 4-[4-(ethylsulfonylamino)piperidin-1-yl]-4-oxobutanoate
CID 110819833
methyl 4-(2-methylsulfonylethyl)piperidine-1-carboxylate
CID 71165241
5-bromo-1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 107908012
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-methylsulfonylpropan-1-one
CID 131912780
1-(4-methoxypiperidin-1-yl)pentan-1-one
CID 110725259

Frequently Asked Questions

What is the IUPAC name of ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate?
The IUPAC name of ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate (CID 176706720) is ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate.
What is the SMILES notation for ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate?
The canonical SMILES for ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate is CC.CC.COC(=O)OC1CCN(C(=O)CCS(C)(=O)=O)CC1.
What is the InChIKey of ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate?
The InChIKey is YOFHFVMNXLICJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO6S.2C2H6/c1-17-11(14)18-9-3-6-12(7-4-9)10(13)5-8-19(2,15)16;2*1-2/h9H,3-8H2,1-2H3;2*1-2H3.
What are the key properties of ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate?
ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate has a molecular weight of 353.48 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate is sourced from PubChem (CID 176706720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).