(E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid

C11H20N2O2 — CID 103268943

IUPAC(E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid
SMILESCN(C)C1(CNC/C=C/C(=O)O)CCC1
InChIInChI=1S/C11H20N2O2/c1-13(2)11(6-4-7-11)9-12-8-3-5-10(14)15/h3,5,12H,4,6-9H2,1-2H3,(H,14,15)/b5-3+
InChIKeyFSLJYUGSFZDNQK-HWKANZROSA-N
MW212.29 g/mol
LogP0.70
Rot. Bonds6

About (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid

(E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid (PubChem CID 103268943) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid
PubChem CID103268943
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid
SMILESCN(C)C1(CNC/C=C/C(=O)O)CCC1
InChIInChI=1S/C11H20N2O2/c1-13(2)11(6-4-7-11)9-12-8-3-5-10(14)15/h3,5,12H,4,6-9H2,1-2H3,(H,14,15)/b5-3+
InChIKeyFSLJYUGSFZDNQK-HWKANZROSA-N
XLogP0.70
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid (CID 103268943) is (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid is CN(C)C1(CNC/C=C/C(=O)O)CCC1.
What is the InChIKey of (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid?
The InChIKey is FSLJYUGSFZDNQK-HWKANZROSA-N. The full InChI is InChI=1S/C11H20N2O2/c1-13(2)11(6-4-7-11)9-12-8-3-5-10(14)15/h3,5,12H,4,6-9H2,1-2H3,(H,14,15)/b5-3+.
What are the key properties of (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid?
(E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid has a molecular weight of 212.29 g/mol, XLogP of 0.70, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[1-(dimethylamino)cyclobutyl]methylamino]but-2-enoic acid is sourced from PubChem (CID 103268943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).