2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid

C10H20N2O4S — CID 79609766

IUPAC2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
SMILESCC(NCC1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-8(10(13)14)11-6-9-4-3-5-12(7-9)17(2,15)16/h8-9,11H,3-7H2,1-2H3,(H,13,14)
InChIKeyGENUENUTSWAYQR-UHFFFAOYSA-N
MW264.35 g/mol
LogP-0.28
Rot. Bonds5

About 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid

2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid (PubChem CID 79609766) has the molecular formula C10H20N2O4S and a molecular weight of 264.35 g/mol. Its IUPAC name is 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid.

Molecular Properties

Compound Name2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
PubChem CID79609766
Molecular FormulaC10H20N2O4S
Molecular Weight264.35 g/mol
Exact Mass264.11
IUPAC Name2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
SMILESCC(NCC1CCCN(S(C)(=O)=O)C1)C(=O)O
InChIInChI=1S/C10H20N2O4S/c1-8(10(13)14)11-6-9-4-3-5-12(7-9)17(2,15)16/h8-9,11H,3-7H2,1-2H3,(H,13,14)
InChIKeyGENUENUTSWAYQR-UHFFFAOYSA-N
XLogP-0.28
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid
CID 83194002
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propane-1,3-diol
CID 79609730
(2S)-3-methyl-2-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79611765
1-cyclopentyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79609473
3-methyl-4-[(1-methylsulfonylpiperidin-3-yl)methylamino]butan-1-ol
CID 79613327
4-methyl-6-[(1-methylsulfonylpiperidin-3-yl)methylamino]hexanoic acid
CID 79610716
1-methylsulfinyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-2-amine
CID 113486455
2-(cyclopentylmethylamino)propanoic acid
CID 61344306
N-methyl-1-(1-methylsulfonylpiperidin-3-yl)methanamine;hydrochloride
CID 119961049
1-chloro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]butan-2-amine
CID 79622216
N-[(1-methylsulfonylpiperidin-3-yl)methyl]propan-1-amine
CID 63878581
7-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]octan-1-amine
CID 107814961

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid?
The IUPAC name of 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid (CID 79609766) is 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid.
What is the SMILES notation for 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid?
The canonical SMILES for 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid is CC(NCC1CCCN(S(C)(=O)=O)C1)C(=O)O.
What is the InChIKey of 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid?
The InChIKey is GENUENUTSWAYQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4S/c1-8(10(13)14)11-6-9-4-3-5-12(7-9)17(2,15)16/h8-9,11H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid?
2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid has a molecular weight of 264.35 g/mol, XLogP of -0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylsulfonylpiperidin-3-yl)methylamino]propanoic acid is sourced from PubChem (CID 79609766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).