ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate

C13H23NO2 — CID 80547302

IUPACethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC1CCCC(C)C1
InChIInChI=1S/C13H23NO2/c1-3-16-13(15)8-5-9-14-12-7-4-6-11(2)10-12/h5,8,11-12,14H,3-4,6-7,9-10H2,1-2H3/b8-5+
InChIKeyDFLNOVPSWIXZKU-VMPITWQZSA-N
MW225.33 g/mol
LogP2.27
Rot. Bonds5

About ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate

ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate (PubChem CID 80547302) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate
PubChem CID80547302
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Nameethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C/CNC1CCCC(C)C1
InChIInChI=1S/C13H23NO2/c1-3-16-13(15)8-5-9-14-12-7-4-6-11(2)10-12/h5,8,11-12,14H,3-4,6-7,9-10H2,1-2H3/b8-5+
InChIKeyDFLNOVPSWIXZKU-VMPITWQZSA-N
XLogP2.27
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
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 ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate (CID 80547302) is ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate is CCOC(=O)/C=C/CNC1CCCC(C)C1.
What is the InChIKey of ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate?
The InChIKey is DFLNOVPSWIXZKU-VMPITWQZSA-N. The full InChI is InChI=1S/C13H23NO2/c1-3-16-13(15)8-5-9-14-12-7-4-6-11(2)10-12/h5,8,11-12,14H,3-4,6-7,9-10H2,1-2H3/b8-5+.
What are the key properties of ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate?
ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[(3-methylcyclohexyl)amino]but-2-enoate is sourced from PubChem (CID 80547302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).