methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate

C13H20N2O3 — CID 114180558

IUPACmethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCc1nc(C)c(C)o1)C(=O)OC
InChIInChI=1S/C13H20N2O3/c1-5-11(13(16)17-4)6-7-14-8-12-15-9(2)10(3)18-12/h6,14H,5,7-8H2,1-4H3
InChIKeyUVYPGCZVFFFISM-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds6

About methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate

methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate (PubChem CID 114180558) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate
PubChem CID114180558
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCc1nc(C)c(C)o1)C(=O)OC
InChIInChI=1S/C13H20N2O3/c1-5-11(13(16)17-4)6-7-14-8-12-15-9(2)10(3)18-12/h6,14H,5,7-8H2,1-4H3
InChIKeyUVYPGCZVFFFISM-UHFFFAOYSA-N
XLogP1.89
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,5-Dimethyl-2-(6-propan-2-yl-1,2,3,6-tetrahydropyridin-4-yl)-1,3-oxazole
CID 141168020
N-[[4,5-bis[(Z)-prop-1-enyl]-1,3-oxazol-2-yl]methyl]-2-(methylamino)acetamide;ethane
CID 142558237
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-oxo-1H-pyridine-3-carboxamide
CID 47345013
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-methylbut-2-enamide
CID 47354965
N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-6-methyl-4-oxo-1H-pyridine-3-carboxamide
CID 103717706
ethyl (E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoate
CID 106372611
methyl (Z)-2-ethyl-4-[(5-methyl-1,3-oxazol-2-yl)methylamino]but-2-enoate
CID 106373616
methyl (E)-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]prop-2-enoate
CID 106373636
4-[(4,5-Dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoic acid
CID 106373645
Methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-methylbut-2-enoate
CID 106373650
Ethyl 2-[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]methyl]prop-2-enoate
CID 106373672
(E)-4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]but-2-enoic acid
CID 106373680

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate (CID 114180558) is methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate is CCC(=CCNCc1nc(C)c(C)o1)C(=O)OC.
What is the InChIKey of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate?
The InChIKey is UVYPGCZVFFFISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-11(13(16)17-4)6-7-14-8-12-15-9(2)10(3)18-12/h6,14H,5,7-8H2,1-4H3.
What are the key properties of methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate?
methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate has a molecular weight of 252.31 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 114180558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).