methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate

C13H23NO3 — CID 103268617

IUPACmethyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate
SMILESC=C(C)COCCNCC=C(CC)C(=O)OC
InChIInChI=1S/C13H23NO3/c1-5-12(13(15)16-4)6-7-14-8-9-17-10-11(2)3/h6,14H,2,5,7-10H2,1,3-4H3
InChIKeyOCIIALCROJTTCH-UHFFFAOYSA-N
MW241.33 g/mol
LogP1.68
Rot. Bonds9

About methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate

methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate (PubChem CID 103268617) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate
PubChem CID103268617
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Namemethyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate
SMILESC=C(C)COCCNCC=C(CC)C(=O)OC
InChIInChI=1S/C13H23NO3/c1-5-12(13(15)16-4)6-7-14-8-9-17-10-11(2)3/h6,14H,2,5,7-10H2,1,3-4H3
InChIKeyOCIIALCROJTTCH-UHFFFAOYSA-N
XLogP1.68
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 1,2,5,6-tetrahydropyridine-3-carboxylate
CID 205701
Butyl 1,2,3,6-tetrahydropyridine-4-carboxylate;hydrobromide
CID 45266088
Isoguvacine propyl ester
CID 196191
Butyl 1,2,3,6-tetrahydropyridine-4-carboxylate
CID 44329822
Propyl 1,2,5,6-tetrahydropyridine-3-carboxylate
CID 91725293
Methyl 2-ethyl-4-(2,2,2-trifluoroethylamino)but-2-enoate
CID 103235309
Methyl 2-ethyl-4-(3,3,3-trifluoropropylamino)but-2-enoate
CID 103250336
2-Ethyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoic acid
CID 103251707
Methyl 2-methyl-4-[2-(2,2,2-trifluoroethoxy)ethylamino]but-2-enoate
CID 103251721
Methyl 4-(2,2-difluoroethylamino)-2-ethylbut-2-enoate
CID 103260422
4-[2-(2,2-Difluoroethoxy)ethylamino]-2-ethylbut-2-enoic acid
CID 105917408
Methyl 4-[2-(2,2-difluoroethoxy)ethylamino]-2-methylbut-2-enoate
CID 105917421

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate (CID 103268617) is methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate is C=C(C)COCCNCC=C(CC)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate?
The InChIKey is OCIIALCROJTTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO3/c1-5-12(13(15)16-4)6-7-14-8-9-17-10-11(2)3/h6,14H,2,5,7-10H2,1,3-4H3.
What are the key properties of methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate?
methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate has a molecular weight of 241.33 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[2-(2-methylprop-2-enoxy)ethylamino]but-2-enoate is sourced from PubChem (CID 103268617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).