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

C13H20N2O3 — CID 103255657

IUPACmethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCc1c(C)noc1C)C(=O)OC
InChIInChI=1S/C13H20N2O3/c1-5-11(13(16)17-4)6-7-14-8-12-9(2)15-18-10(12)3/h6,14H,5,7-8H2,1-4H3
InChIKeyVCBHGPRWWMIEFP-UHFFFAOYSA-N
MW252.31 g/mol
LogP1.89
Rot. Bonds6

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

methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate (PubChem CID 103255657) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate
PubChem CID103255657
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Namemethyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate
SMILESCCC(=CCNCc1c(C)noc1C)C(=O)OC
InChIInChI=1S/C13H20N2O3/c1-5-11(13(16)17-4)6-7-14-8-12-9(2)15-18-10(12)3/h6,14H,5,7-8H2,1-4H3
InChIKeyVCBHGPRWWMIEFP-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

N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethanamine
CID 28780717
ethyl 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]acetate
CID 60812133
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-methoxyethanamine
CID 28780758
methyl 4-(cyclopropylmethylamino)-2-ethylbut-2-enoate
CID 103231152
methyl 4-[(2-amino-2-oxoethyl)amino]-2-ethylbut-2-enoate
CID 103235215
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N,N-dimethylacetamide
CID 43214592
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-methoxyethyl)urea
CID 47856555
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-N-ethylpropanamide
CID 79241462
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethanol
CID 28833064
N'-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]ethane-1,2-diamine
CID 60887968
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-(ethylamino)acetamide
CID 79236491
methyl 2-ethyl-4-[(2-methylcyclopropyl)methylamino]but-2-enoate
CID 103265291

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate?
The IUPAC name of methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate (CID 103255657) is methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate.
What is the SMILES notation for methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate?
The canonical SMILES for methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate is CCC(=CCNCc1c(C)noc1C)C(=O)OC.
What is the InChIKey of methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate?
The InChIKey is VCBHGPRWWMIEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-5-11(13(16)17-4)6-7-14-8-12-9(2)15-18-10(12)3/h6,14H,5,7-8H2,1-4H3.
What are the key properties of methyl 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate?
methyl 4-[(3,5-dimethyl-1,2-oxazol-4-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-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-ethylbut-2-enoate is sourced from PubChem (CID 103255657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).