2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid

C10H18N2O4S — CID 103239410

IUPAC2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-8(10(13)14)7-11-9-3-5-12(6-4-9)17(2,15)16/h9,11H,1,3-7H2,2H3,(H,13,14)
InChIKeySGZDTKRFWLBTPK-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.36
Rot. Bonds5

About 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid

2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid (PubChem CID 103239410) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid
PubChem CID103239410
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Name2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid
SMILESC=C(CNC1CCN(S(C)(=O)=O)CC1)C(=O)O
InChIInChI=1S/C10H18N2O4S/c1-8(10(13)14)7-11-9-3-5-12(6-4-9)17(2,15)16/h9,11H,1,3-7H2,2H3,(H,13,14)
InChIKeySGZDTKRFWLBTPK-UHFFFAOYSA-N
XLogP-0.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid (CID 103239410) is 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid is C=C(CNC1CCN(S(C)(=O)=O)CC1)C(=O)O.
What is the InChIKey of 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid?
The InChIKey is SGZDTKRFWLBTPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-8(10(13)14)7-11-9-3-5-12(6-4-9)17(2,15)16/h9,11H,1,3-7H2,2H3,(H,13,14).
What are the key properties of 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid?
2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid has a molecular weight of 262.33 g/mol, XLogP of -0.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1-methylsulfonylpiperidin-4-yl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 103239410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).