methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate

C11H18N2O3 — CID 16647731

IUPACmethyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\N)C(=O)NC1CCCCC1
InChIInChI=1S/C11H18N2O3/c1-16-10(14)7-9(12)11(15)13-8-5-3-2-4-6-8/h7-8H,2-6,12H2,1H3,(H,13,15)/b9-7-
InChIKeyCSACOGKLJRNNCT-CLFYSBASSA-N
MW226.28 g/mol
LogP0.45
Rot. Bonds3

About methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate

methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate (PubChem CID 16647731) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate
PubChem CID16647731
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Namemethyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate
SMILESCOC(=O)/C=C(\N)C(=O)NC1CCCCC1
InChIInChI=1S/C11H18N2O3/c1-16-10(14)7-9(12)11(15)13-8-5-3-2-4-6-8/h7-8H,2-6,12H2,1H3,(H,13,15)/b9-7-
InChIKeyCSACOGKLJRNNCT-CLFYSBASSA-N
XLogP0.45
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2Z)-2,5,5-triamino-N-cyclohexylpenta-2,4-dienamide
CID 176554112
methyl (2Z)-6-(cyclohexylamino)-4-hydroxy-6-oxohexa-2,4-dienoate
CID 54716129
methyl N-cyclohexadecylcarbamate
CID 131977131
N-cyclohexyl-2-oxopropanamide
CID 12861109
cyclohexylurea;methanamine
CID 142108304
1-cycloheptyl-3-methoxyurea
CID 126986046
(E)-N-cyclohexyl-2-methylbut-2-enamide
CID 14316395
N-cyclooctyl-2-hydrazinyl-2-oxoacetamide
CID 43163933
methyl (Z)-4-(cyclohexylamino)-3-(2,4-dimethylanilino)-4-oxobut-2-enoate
CID 16648243
ethyl (E)-3-(cyclohexylamino)but-2-enoate
CID 15555337
N-cyclohexyl-4-ethoxy-2-ethylidenepent-3-enamide
CID 123169280
N-cyclododecyl-2-methylprop-2-enamide
CID 66733963

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate?
The IUPAC name of methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate (CID 16647731) is methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate?
The canonical SMILES for methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate is COC(=O)/C=C(\N)C(=O)NC1CCCCC1.
What is the InChIKey of methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate?
The InChIKey is CSACOGKLJRNNCT-CLFYSBASSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-16-10(14)7-9(12)11(15)13-8-5-3-2-4-6-8/h7-8H,2-6,12H2,1H3,(H,13,15)/b9-7-.
What are the key properties of methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate?
methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate has a molecular weight of 226.28 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-amino-4-(cyclohexylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 16647731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).