(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid

C11H19NO3 — CID 102632738

IUPAC(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)C1CCCCC1O
InChIInChI=1S/C11H19NO3/c1-12(8-4-7-11(14)15)9-5-2-3-6-10(9)13/h4,7,9-10,13H,2-3,5-6,8H2,1H3,(H,14,15)/b7-4+
InChIKeyLWBUEZXXZYJVLK-QPJJXVBHSA-N
MW213.28 g/mol
LogP0.86
Rot. Bonds4

About (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid

(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid (PubChem CID 102632738) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
PubChem CID102632738
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid
SMILESCN(C/C=C/C(=O)O)C1CCCCC1O
InChIInChI=1S/C11H19NO3/c1-12(8-4-7-11(14)15)9-5-2-3-6-10(9)13/h4,7,9-10,13H,2-3,5-6,8H2,1H3,(H,14,15)/b7-4+
InChIKeyLWBUEZXXZYJVLK-QPJJXVBHSA-N
XLogP0.86
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.86
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)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid?
The IUPAC name of (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid (CID 102632738) is (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid?
The canonical SMILES for (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid is CN(C/C=C/C(=O)O)C1CCCCC1O.
What is the InChIKey of (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid?
The InChIKey is LWBUEZXXZYJVLK-QPJJXVBHSA-N. The full InChI is InChI=1S/C11H19NO3/c1-12(8-4-7-11(14)15)9-5-2-3-6-10(9)13/h4,7,9-10,13H,2-3,5-6,8H2,1H3,(H,14,15)/b7-4+.
What are the key properties of (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid?
(E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid has a molecular weight of 213.28 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoic acid is sourced from PubChem (CID 102632738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).