methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate

C8H13NO3 — CID 5367753

IUPACmethyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate
SMILESC/C=C(\C)C(=O)NCC(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-6(2)8(11)9-5-7(10)12-3/h4H,5H2,1-3H3,(H,9,11)/b6-4+
InChIKeyIFMXGUOYXDBGDS-GQCTYLIASA-N
MW171.20 g/mol
LogP0.24
Rot. Bonds3

About methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate

methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate (PubChem CID 5367753) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate
PubChem CID5367753
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Namemethyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate
SMILESC/C=C(\C)C(=O)NCC(=O)OC
InChIInChI=1S/C8H13NO3/c1-4-6(2)8(11)9-5-7(10)12-3/h4H,5H2,1-3H3,(H,9,11)/b6-4+
InChIKeyIFMXGUOYXDBGDS-GQCTYLIASA-N
XLogP0.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate?
The IUPAC name of methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate (CID 5367753) is methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate.
What is the SMILES notation for methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate?
The canonical SMILES for methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate is C/C=C(\C)C(=O)NCC(=O)OC.
What is the InChIKey of methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate?
The InChIKey is IFMXGUOYXDBGDS-GQCTYLIASA-N. The full InChI is InChI=1S/C8H13NO3/c1-4-6(2)8(11)9-5-7(10)12-3/h4H,5H2,1-3H3,(H,9,11)/b6-4+.
What are the key properties of methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate?
methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate has a molecular weight of 171.20 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-2-methylbut-2-enoyl]amino]acetate is sourced from PubChem (CID 5367753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).