(E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid

C12H20N2O4 — CID 54876420

IUPAC(E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCN1CCC(N(CCO)C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H20N2O4/c1-13-6-4-10(5-7-13)14(8-9-15)11(16)2-3-12(17)18/h2-3,10,15H,4-9H2,1H3,(H,17,18)/b3-2+
InChIKeyHHVRCUOOBVUEJB-NSCUHMNNSA-N
MW256.30 g/mol
LogP-0.46
Rot. Bonds5

About (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid

(E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid (PubChem CID 54876420) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
PubChem CID54876420
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid
SMILESCN1CCC(N(CCO)C(=O)/C=C/C(=O)O)CC1
InChIInChI=1S/C12H20N2O4/c1-13-6-4-10(5-7-13)14(8-9-15)11(16)2-3-12(17)18/h2-3,10,15H,4-9H2,1H3,(H,17,18)/b3-2+
InChIKeyHHVRCUOOBVUEJB-NSCUHMNNSA-N
XLogP-0.46
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 5-0.46
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)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid (CID 54876420) is (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid is CN1CCC(N(CCO)C(=O)/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
The InChIKey is HHVRCUOOBVUEJB-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-13-6-4-10(5-7-13)14(8-9-15)11(16)2-3-12(17)18/h2-3,10,15H,4-9H2,1H3,(H,17,18)/b3-2+.
What are the key properties of (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid?
(E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[2-hydroxyethyl-(1-methylpiperidin-4-yl)amino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 54876420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).