methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate

C13H23NO2 — CID 77076301

IUPACmethyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)C1CCCCC1
InChIInChI=1S/C13H23NO2/c1-11(13(15)16-3)9-10-14(2)12-7-5-4-6-8-12/h9,12H,4-8,10H2,1-3H3
InChIKeyLQIVKCPNQYJISM-UHFFFAOYSA-N
MW225.33 g/mol
LogP2.37
Rot. Bonds4

About methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate

methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate (PubChem CID 77076301) has the molecular formula C13H23NO2 and a molecular weight of 225.33 g/mol. Its IUPAC name is methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate
PubChem CID77076301
Molecular FormulaC13H23NO2
Molecular Weight225.33 g/mol
Exact Mass225.17
IUPAC Namemethyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)C1CCCCC1
InChIInChI=1S/C13H23NO2/c1-11(13(15)16-3)9-10-14(2)12-7-5-4-6-8-12/h9,12H,4-8,10H2,1-3H3
InChIKeyLQIVKCPNQYJISM-UHFFFAOYSA-N
XLogP2.37
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.33
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexylpyrrole-2,5-dione;methyl 2-methylprop-2-enoate
CID 19016614
methyl (E)-4-[methyl-(4-oxocyclohexyl)amino]but-2-enoate
CID 134967085
methyl 1-cyclohexyl-5-oxo-2H-pyrrole-3-carboxylate
CID 15857421
Ethyl 2-methyl-4-piperidin-1-ylbut-2-enoate
CID 90859883
Methyl 2-[[cyclohexyl(prop-2-enyl)amino]methyl]prop-2-enoate
CID 134607101
methyl 1-methyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 139457851
methyl (2R)-1-methyl-2-propyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 139457864
Methyl 2-methyl-4-piperidin-1-yloct-2-enoate;hydrochloride
CID 174756902
[(E)-4-methoxy-3-methyl-4-oxobut-2-enyl]-dimethyl-(2-methyl-6-methylideneocta-1,7-dien-3-yl)azanium
CID 11025107
methyl (E)-4-(cyclohexylamino)-3-methylbut-2-enoate
CID 13402640
Ethyl 2-[[cyclohexyl(ethyl)amino]methyl]prop-2-enoate
CID 64115736
Ethyl 2-[[cyclohexyl(methyl)amino]methyl]prop-2-enoate
CID 64116990

Frequently Asked Questions

What is the IUPAC name of methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate (CID 77076301) is methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate is COC(=O)C(C)=CCN(C)C1CCCCC1.
What is the InChIKey of methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate?
The InChIKey is LQIVKCPNQYJISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2/c1-11(13(15)16-3)9-10-14(2)12-7-5-4-6-8-12/h9,12H,4-8,10H2,1-3H3.
What are the key properties of methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate?
methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate has a molecular weight of 225.33 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[cyclohexyl(methyl)amino]-2-methylbut-2-enoate is sourced from PubChem (CID 77076301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).