methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate

C10H20N2O4S — CID 62993471

IUPACmethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O4S/c1-9(8-10(13)16-2)11-4-6-12(7-5-11)17(3,14)15/h9H,4-8H2,1-3H3
InChIKeyVVYHICSEIAPBNV-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.48
Rot. Bonds4

About methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate

methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate (PubChem CID 62993471) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate.

Molecular Properties

Compound Namemethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
PubChem CID62993471
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Namemethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
SMILESCOC(=O)CC(C)N1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C10H20N2O4S/c1-9(8-10(13)16-2)11-4-6-12(7-5-11)17(3,14)15/h9H,4-8H2,1-3H3
InChIKeyVVYHICSEIAPBNV-UHFFFAOYSA-N
XLogP-0.48
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate
CID 62993635
3-(4-methylsulfonylpiperazin-1-yl)butanoic acid
CID 62993470
methyl (3R)-3-pyrrolidin-1-ylbutanoate
CID 93106309
methyl (3S)-3-piperidin-1-ylbutanoate
CID 93106362
methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate
CID 120873006
methyl 3-[4-[(2R)-2-aminopropanoyl]piperazin-1-yl]butanoate;hydrochloride
CID 120873005
methyl 3-(4-ethyl-4-methylpiperidin-1-yl)butanoate
CID 63158675
methyl 3-(4-pyrimidin-2-ylpiperazin-1-yl)butanoate
CID 43537360
methyl 3-[4-(9-aminobicyclo[3.3.1]nonane-3-carbonyl)piperazin-1-yl]butanoate
CID 120991554
methyl 4-(4-butan-2-ylpiperazin-1-yl)sulfonylbutanoate
CID 62773273
methyl 3-(4-hydroxy-4-methylazepan-1-yl)butanoate
CID 107405180
methyl 3-(3-hydroxy-3-methylpyrrolidin-1-yl)butanoate
CID 103356687

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate?
The IUPAC name of methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate (CID 62993471) is methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate.
What is the SMILES notation for methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate?
The canonical SMILES for methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate is COC(=O)CC(C)N1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate?
The InChIKey is VVYHICSEIAPBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-9(8-10(13)16-2)11-4-6-12(7-5-11)17(3,14)15/h9H,4-8H2,1-3H3.
What are the key properties of methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate?
methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate has a molecular weight of 264.35 g/mol, XLogP of -0.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methylsulfonylpiperazin-1-yl)butanoate is sourced from PubChem (CID 62993471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).