methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate

C13H21NO3 — CID 154876830

IUPACmethyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)CC1CCCCC1
InChIInChI=1S/C13H21NO3/c1-17-13(16)8-5-9-14-12(15)10-11-6-3-2-4-7-11/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,14,15)/b8-5+
InChIKeyIBJBJMGJMUWEIG-VMPITWQZSA-N
MW239.31 g/mol
LogP1.80
Rot. Bonds5

About methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate

methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate (PubChem CID 154876830) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate
PubChem CID154876830
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Namemethyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)CC1CCCCC1
InChIInChI=1S/C13H21NO3/c1-17-13(16)8-5-9-14-12(15)10-11-6-3-2-4-7-11/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,14,15)/b8-5+
InChIKeyIBJBJMGJMUWEIG-VMPITWQZSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.80
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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Related Compounds

methyl 2-[(2-cyclohexylacetyl)amino]acetate
CID 43404765
N-[(E)-4-chlorobut-2-enyl]-2-cyclobutylacetamide
CID 103164392
N-(cyanomethyl)-2-cyclopentylacetamide
CID 60896119
N-but-2-ynyl-2-cyclopentylacetamide
CID 130621524
N-[(E)-4-chlorobut-2-enyl]-2-cyclopropylacetamide
CID 81431115
2-cycloheptyl-N-[(2S)-2-hydroxypropyl]acetamide
CID 103884693
2-cyclohexyl-N-[2-[[2-(2-methoxyethylamino)acetyl]amino]ethyl]acetamide;hydrochloride
CID 119766819
methyl (E)-4-[2-(azepan-1-yl)propanoylamino]but-2-enoate
CID 167977859
2-cycloheptyl-N-(piperidin-4-ylmethyl)acetamide
CID 115736681
2-cycloheptyl-N-[2-(propan-2-ylamino)ethyl]acetamide
CID 114458404
methyl (Z)-3-(cyclohexylmethylamino)but-2-enoate
CID 101371297
methyl (E)-4-(propan-2-ylamino)but-2-enoate
CID 5476619

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate (CID 154876830) is methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)CC1CCCCC1.
What is the InChIKey of methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate?
The InChIKey is IBJBJMGJMUWEIG-VMPITWQZSA-N. The full InChI is InChI=1S/C13H21NO3/c1-17-13(16)8-5-9-14-12(15)10-11-6-3-2-4-7-11/h5,8,11H,2-4,6-7,9-10H2,1H3,(H,14,15)/b8-5+.
What are the key properties of methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate?
methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate has a molecular weight of 239.31 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-cyclohexylacetyl)amino]but-2-enoate is sourced from PubChem (CID 154876830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).