3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate

C12H19NO4 — CID 158470137

IUPAC3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.CC(C)=CC(N)=O
InChIInChI=1S/C7H10O3.C5H9NO/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)3-5(6)7/h6H,1,3-4H2,2H3;3H,1-2H3,(H2,6,7)
InChIKeyHGGDJNNXJUBMJG-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.94
Rot. Bonds4

About 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate

3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate (PubChem CID 158470137) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
PubChem CID158470137
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC1CO1.CC(C)=CC(N)=O
InChIInChI=1S/C7H10O3.C5H9NO/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)3-5(6)7/h6H,1,3-4H2,2H3;3H,1-2H3,(H2,6,7)
InChIKeyHGGDJNNXJUBMJG-UHFFFAOYSA-N
XLogP0.94
TPSA81.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2R)-oxiran-2-yl]methyl 2-methylprop-2-enoate
CID 904806
methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87151920
formaldehyde;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 159353031
oxiran-2-ylmethyl 2-methylprop-2-enoate;oxosilane
CID 174970981
4-(2-methylprop-2-enoyloxy)butyl 2-methylprop-2-enoate;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 87727049
2-methylprop-2-enoic acid;oxiran-2-ylmethyl 2-methylprop-2-enoate;phosphoric acid
CID 175461208
2-methylprop-2-enenitrile;oxiran-2-ylmethyl 2-methylprop-2-enoate;hydrate
CID 174885519
ethyl acetate;methane;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 174820350
but-3-enoic acid;ethene;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 175778855
N-(hydroxymethyl)prop-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate
CID 158465618
1,2-bis(ethenyl)benzene;oxiran-2-ylmethyl 2-methylprop-2-enoate;propa-1,2-diene
CID 174901065
oxiran-2-ylmethyl 4-chloro-2-methylpenta-2,4-dienoate
CID 174397183

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The IUPAC name of 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate (CID 158470137) is 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The canonical SMILES for 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCC1CO1.CC(C)=CC(N)=O.
What is the InChIKey of 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate?
The InChIKey is HGGDJNNXJUBMJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O3.C5H9NO/c1-5(2)7(8)10-4-6-3-9-6;1-4(2)3-5(6)7/h6H,1,3-4H2,2H3;3H,1-2H3,(H2,6,7).
What are the key properties of 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate?
3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate has a molecular weight of 241.29 g/mol, XLogP of 0.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enamide;oxiran-2-ylmethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158470137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).