(E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid

C13H24N2O2 — CID 55236331

IUPAC(E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid
SMILESCCCN(C/C(C)=C/C(=O)O)C1CCNCC1
InChIInChI=1S/C13H24N2O2/c1-3-8-15(10-11(2)9-13(16)17)12-4-6-14-7-5-12/h9,12,14H,3-8,10H2,1-2H3,(H,16,17)/b11-9+
InChIKeyNBWTXHZKAPJBKN-PKNBQFBNSA-N
MW240.35 g/mol
LogP1.48
Rot. Bonds6

About (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid

(E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid (PubChem CID 55236331) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid
PubChem CID55236331
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Name(E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid
SMILESCCCN(C/C(C)=C/C(=O)O)C1CCNCC1
InChIInChI=1S/C13H24N2O2/c1-3-8-15(10-11(2)9-13(16)17)12-4-6-14-7-5-12/h9,12,14H,3-8,10H2,1-2H3,(H,16,17)/b11-9+
InChIKeyNBWTXHZKAPJBKN-PKNBQFBNSA-N
XLogP1.48
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid?
The IUPAC name of (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid (CID 55236331) is (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid?
The canonical SMILES for (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid is CCCN(C/C(C)=C/C(=O)O)C1CCNCC1.
What is the InChIKey of (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid?
The InChIKey is NBWTXHZKAPJBKN-PKNBQFBNSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-3-8-15(10-11(2)9-13(16)17)12-4-6-14-7-5-12/h9,12,14H,3-8,10H2,1-2H3,(H,16,17)/b11-9+.
What are the key properties of (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid?
(E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid has a molecular weight of 240.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methyl-4-[piperidin-4-yl(propyl)amino]but-2-enoic acid is sourced from PubChem (CID 55236331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).