2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid

C11H22N2O4S — CID 106813745

IUPAC2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid
SMILESCCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C11H22N2O4S/c1-2-6-18(16,17)13-5-3-4-10(9-13)7-12-8-11(14)15/h10,12H,2-9H2,1H3,(H,14,15)
InChIKeyIXNMUUFVCZLVNC-UHFFFAOYSA-N
MW278.37 g/mol
LogP0.11
Rot. Bonds7

About 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid

2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid (PubChem CID 106813745) has the molecular formula C11H22N2O4S and a molecular weight of 278.37 g/mol. Its IUPAC name is 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid.

Molecular Properties

Compound Name2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid
PubChem CID106813745
Molecular FormulaC11H22N2O4S
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC Name2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid
SMILESCCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1
InChIInChI=1S/C11H22N2O4S/c1-2-6-18(16,17)13-5-3-4-10(9-13)7-12-8-11(14)15/h10,12H,2-9H2,1H3,(H,14,15)
InChIKeyIXNMUUFVCZLVNC-UHFFFAOYSA-N
XLogP0.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid?
The IUPAC name of 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid (CID 106813745) is 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid.
What is the SMILES notation for 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid?
The canonical SMILES for 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid is CCCS(=O)(=O)N1CCCC(CNCC(=O)O)C1.
What is the InChIKey of 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid?
The InChIKey is IXNMUUFVCZLVNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O4S/c1-2-6-18(16,17)13-5-3-4-10(9-13)7-12-8-11(14)15/h10,12H,2-9H2,1H3,(H,14,15).
What are the key properties of 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid?
2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid has a molecular weight of 278.37 g/mol, XLogP of 0.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-propylsulfonylpiperidin-3-yl)methylamino]acetic acid is sourced from PubChem (CID 106813745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).