(E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid

C9H16N2O4S — CID 103239416

IUPAC(E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid
SMILESCS(=O)(=O)N1CCC(N/C=C/C(=O)O)CC1
InChIInChI=1S/C9H16N2O4S/c1-16(14,15)11-6-3-8(4-7-11)10-5-2-9(12)13/h2,5,8,10H,3-4,6-7H2,1H3,(H,12,13)/b5-2+
InChIKeyUEOHCYBICHOBGA-GORDUTHDSA-N
MW248.30 g/mol
LogP-0.40
Rot. Bonds4

About (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid

(E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid (PubChem CID 103239416) has the molecular formula C9H16N2O4S and a molecular weight of 248.30 g/mol. Its IUPAC name is (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid
PubChem CID103239416
Molecular FormulaC9H16N2O4S
Molecular Weight248.30 g/mol
Exact Mass248.08
IUPAC Name(E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid
SMILESCS(=O)(=O)N1CCC(N/C=C/C(=O)O)CC1
InChIInChI=1S/C9H16N2O4S/c1-16(14,15)11-6-3-8(4-7-11)10-5-2-9(12)13/h2,5,8,10H,3-4,6-7H2,1H3,(H,12,13)/b5-2+
InChIKeyUEOHCYBICHOBGA-GORDUTHDSA-N
XLogP-0.40
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-0.40
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 (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid?
The IUPAC name of (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid (CID 103239416) is (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid?
The canonical SMILES for (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid is CS(=O)(=O)N1CCC(N/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid?
The InChIKey is UEOHCYBICHOBGA-GORDUTHDSA-N. The full InChI is InChI=1S/C9H16N2O4S/c1-16(14,15)11-6-3-8(4-7-11)10-5-2-9(12)13/h2,5,8,10H,3-4,6-7H2,1H3,(H,12,13)/b5-2+.
What are the key properties of (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid?
(E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid has a molecular weight of 248.30 g/mol, XLogP of -0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(1-methylsulfonylpiperidin-4-yl)amino]prop-2-enoic acid is sourced from PubChem (CID 103239416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).