2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid

C11H22N2O4S — CID 63688042

IUPAC2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C11H22N2O4S/c1-9(10(14)15)12-5-7-13(8-6-12)18(16,17)11(2,3)4/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyKSBLNFGONIZCIH-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.21
Rot. Bonds3

About 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid

2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid (PubChem CID 63688042) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid.

Molecular Properties

Compound Name2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid
PubChem CID63688042
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid
SMILESCC(C(=O)O)N1CCN(S(=O)(=O)C(C)(C)C)CC1
InChIInChI=1S/C11H22N2O4S/c1-9(10(14)15)12-5-7-13(8-6-12)18(16,17)11(2,3)4/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyKSBLNFGONIZCIH-UHFFFAOYSA-N
XLogP0.21
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-propan-2-ylpiperazin-1-yl)propanoic acid
CID 43585425
(2R)-2-[4-(2,3,4,5,6-pentamethylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 129414986
(2R)-2-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]propanoic acid
CID 28705148
(2S)-2-[4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylpiperazin-1-yl]propanoic acid
CID 125149387
2-[4-(1-cyclopropylethyl)piperazin-1-yl]propanoic acid
CID 65062404
2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 45074903
(2R)-2-pyrrolidin-1-ylpropanoic acid;hydrochloride
CID 127263393
2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 119134386
(2S)-2-[4-[4-(trifluoromethyl)phenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 124692125
2-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]propanoic acid
CID 119134269
2-[4-(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)piperazin-1-yl]propanoic acid
CID 63342231
(2S)-2-[4-(3,3-dimethylbutyl)piperazin-1-yl]propanoic acid
CID 94397150

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid?
The IUPAC name of 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid (CID 63688042) is 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid.
What is the SMILES notation for 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid?
The canonical SMILES for 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid is CC(C(=O)O)N1CCN(S(=O)(=O)C(C)(C)C)CC1.
What is the InChIKey of 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid?
The InChIKey is KSBLNFGONIZCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-9(10(14)15)12-5-7-13(8-6-12)18(16,17)11(2,3)4/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid?
2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid has a molecular weight of 278.37 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylsulfonylpiperazin-1-yl)propanoic acid is sourced from PubChem (CID 63688042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).