methyl 2-[[(E)-but-2-enyl]-methylamino]acetate

C8H15NO2 — CID 11051912

IUPACmethyl 2-[[(E)-but-2-enyl]-methylamino]acetate
SMILESC/C=C/CN(C)CC(=O)OC
InChIInChI=1S/C8H15NO2/c1-4-5-6-9(2)7-8(10)11-3/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyJWFYXBMWCZQXMU-SNAWJCMRSA-N
MW157.21 g/mol
LogP0.67
Rot. Bonds4

About methyl 2-[[(E)-but-2-enyl]-methylamino]acetate

methyl 2-[[(E)-but-2-enyl]-methylamino]acetate (PubChem CID 11051912) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is methyl 2-[[(E)-but-2-enyl]-methylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(E)-but-2-enyl]-methylamino]acetate
PubChem CID11051912
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namemethyl 2-[[(E)-but-2-enyl]-methylamino]acetate
SMILESC/C=C/CN(C)CC(=O)OC
InChIInChI=1S/C8H15NO2/c1-4-5-6-9(2)7-8(10)11-3/h4-5H,6-7H2,1-3H3/b5-4+
InChIKeyJWFYXBMWCZQXMU-SNAWJCMRSA-N
XLogP0.67
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 50.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-but-2-enyl]-methylamino]acetate?
The IUPAC name of methyl 2-[[(E)-but-2-enyl]-methylamino]acetate (CID 11051912) is methyl 2-[[(E)-but-2-enyl]-methylamino]acetate.
What is the SMILES notation for methyl 2-[[(E)-but-2-enyl]-methylamino]acetate?
The canonical SMILES for methyl 2-[[(E)-but-2-enyl]-methylamino]acetate is C/C=C/CN(C)CC(=O)OC.
What is the InChIKey of methyl 2-[[(E)-but-2-enyl]-methylamino]acetate?
The InChIKey is JWFYXBMWCZQXMU-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H15NO2/c1-4-5-6-9(2)7-8(10)11-3/h4-5H,6-7H2,1-3H3/b5-4+.
What are the key properties of methyl 2-[[(E)-but-2-enyl]-methylamino]acetate?
methyl 2-[[(E)-but-2-enyl]-methylamino]acetate has a molecular weight of 157.21 g/mol, XLogP of 0.67, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-but-2-enyl]-methylamino]acetate is sourced from PubChem (CID 11051912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).