(E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid

C14H23N3O2 — CID 22806968

IUPAC(E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid
SMILESC/C(NC1CC(C)(C)NC(C)(C)C1)=C(/C#N)C(=O)O
InChIInChI=1S/C14H23N3O2/c1-9(11(8-15)12(18)19)16-10-6-13(2,3)17-14(4,5)7-10/h10,16-17H,6-7H2,1-5H3,(H,18,19)/b11-9+
InChIKeyAFBIPXNMWQXQBB-PKNBQFBNSA-N
MW265.36 g/mol
LogP1.77
Rot. Bonds3

About (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid

(E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid (PubChem CID 22806968) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid
PubChem CID22806968
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid
SMILESC/C(NC1CC(C)(C)NC(C)(C)C1)=C(/C#N)C(=O)O
InChIInChI=1S/C14H23N3O2/c1-9(11(8-15)12(18)19)16-10-6-13(2,3)17-14(4,5)7-10/h10,16-17H,6-7H2,1-5H3,(H,18,19)/b11-9+
InChIKeyAFBIPXNMWQXQBB-PKNBQFBNSA-N
XLogP1.77
TPSA85.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid?
The IUPAC name of (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid (CID 22806968) is (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid.
What is the SMILES notation for (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid?
The canonical SMILES for (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid is C/C(NC1CC(C)(C)NC(C)(C)C1)=C(/C#N)C(=O)O.
What is the InChIKey of (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid?
The InChIKey is AFBIPXNMWQXQBB-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-9(11(8-15)12(18)19)16-10-6-13(2,3)17-14(4,5)7-10/h10,16-17H,6-7H2,1-5H3,(H,18,19)/b11-9+.
What are the key properties of (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid?
(E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid has a molecular weight of 265.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]but-2-enoic acid is sourced from PubChem (CID 22806968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).