ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate

C13H23NO3 — CID 102632706

IUPACethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)C1CCCCC1O
InChIInChI=1S/C13H23NO3/c1-3-17-13(16)9-6-10-14(2)11-7-4-5-8-12(11)15/h6,9,11-12,15H,3-5,7-8,10H2,1-2H3/b9-6+
InChIKeyQYFITOXIHSKEHA-RMKNXTFCSA-N
MW241.33 g/mol
LogP1.34
Rot. Bonds5

About ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate

ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate (PubChem CID 102632706) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate
PubChem CID102632706
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate
SMILESCCOC(=O)/C=C/CN(C)C1CCCCC1O
InChIInChI=1S/C13H23NO3/c1-3-17-13(16)9-6-10-14(2)11-7-4-5-8-12(11)15/h6,9,11-12,15H,3-5,7-8,10H2,1-2H3/b9-6+
InChIKeyQYFITOXIHSKEHA-RMKNXTFCSA-N
XLogP1.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.34
H-Bond Donors ≤ 51
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 ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate (CID 102632706) is ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate is CCOC(=O)/C=C/CN(C)C1CCCCC1O.
What is the InChIKey of ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate?
The InChIKey is QYFITOXIHSKEHA-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H23NO3/c1-3-17-13(16)9-6-10-14(2)11-7-4-5-8-12(11)15/h6,9,11-12,15H,3-5,7-8,10H2,1-2H3/b9-6+.
What are the key properties of ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate?
ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 1.34, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(2-hydroxycyclohexyl)-methylamino]but-2-enoate is sourced from PubChem (CID 102632706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).