methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate

C11H22N2O4S — CID 154680475

IUPACmethyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate
SMILESCOC(=O)[C@H](C)N1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C11H22N2O4S/c1-9(2)18(15,16)13-7-5-12(6-8-13)10(3)11(14)17-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyVCRAUHGVJBDDIE-JTQLQIEISA-N
MW278.37 g/mol
LogP-0.10
Rot. Bonds4

About methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate

methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate (PubChem CID 154680475) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate
PubChem CID154680475
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Namemethyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate
SMILESCOC(=O)[C@H](C)N1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C11H22N2O4S/c1-9(2)18(15,16)13-7-5-12(6-8-13)10(3)11(14)17-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1
InChIKeyVCRAUHGVJBDDIE-JTQLQIEISA-N
XLogP-0.10
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate?
The IUPAC name of methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate (CID 154680475) is methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate?
The canonical SMILES for methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate is COC(=O)[C@H](C)N1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate?
The InChIKey is VCRAUHGVJBDDIE-JTQLQIEISA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-9(2)18(15,16)13-7-5-12(6-8-13)10(3)11(14)17-4/h9-10H,5-8H2,1-4H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate?
methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate has a molecular weight of 278.37 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(4-propan-2-ylsulfonylpiperazin-1-yl)propanoate is sourced from PubChem (CID 154680475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).