(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate

C7H11NO4 — CID 23256018

IUPAC(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate
SMILESCOC(=O)COC(=O)/C=C(\C)N
InChIInChI=1S/C7H11NO4/c1-5(8)3-6(9)12-4-7(10)11-2/h3H,4,8H2,1-2H3/b5-3+
InChIKeyAOXDCBIIHCCEFE-HWKANZROSA-N
MW173.17 g/mol
LogP-0.43
Rot. Bonds3

About (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate

(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate (PubChem CID 23256018) has the molecular formula C7H11NO4 and a molecular weight of 173.17 g/mol. Its IUPAC name is (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate.

Molecular Properties

Compound Name(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate
PubChem CID23256018
Molecular FormulaC7H11NO4
Molecular Weight173.17 g/mol
Exact Mass173.07
IUPAC Name(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate
SMILESCOC(=O)COC(=O)/C=C(\C)N
InChIInChI=1S/C7H11NO4/c1-5(8)3-6(9)12-4-7(10)11-2/h3H,4,8H2,1-2H3/b5-3+
InChIKeyAOXDCBIIHCCEFE-HWKANZROSA-N
XLogP-0.43
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-O-(2-methoxy-2-oxoethyl) 1-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903707
methyl 2-prop-1-en-2-yloxyacetate
CID 90436519
3-(3-aminobut-2-enoyloxy)propyl 3-aminobut-2-enoate
CID 141001052
[3-[(Z)-3-aminobut-2-enoyl]oxy-2,2-bis[[(Z)-3-aminobut-2-enoyl]oxymethyl]propyl] (Z)-3-aminobut-2-enoate
CID 87744748
4-O-(2-ethoxy-2-oxoethyl) 1-O-methyl (Z)-2-methylbut-2-enedioate
CID 139903712
1-O-(2-methoxy-2-oxoethyl) 4-O-propan-2-yl (Z)-2-methylbut-2-enedioate
CID 139903610
2,2,2-trifluoroethyl (Z)-3-aminobut-2-enoate
CID 19107499
(2-methoxy-2-oxoethyl) 2-aminoacetate
CID 87368434
(2-methoxy-2-oxoethyl) 2-methylprop-2-enoate
CID 22289237
(2-acetyloxy-2-methylpropyl) 3-aminobut-2-enoate
CID 71334401
nonacosyl (Z)-3-aminobut-2-enoate
CID 101276443
decyl (Z)-3-aminobut-2-enoate
CID 86741101

Frequently Asked Questions

What is the IUPAC name of (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate?
The IUPAC name of (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate (CID 23256018) is (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate.
What is the SMILES notation for (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate?
The canonical SMILES for (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate is COC(=O)COC(=O)/C=C(\C)N.
What is the InChIKey of (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate?
The InChIKey is AOXDCBIIHCCEFE-HWKANZROSA-N. The full InChI is InChI=1S/C7H11NO4/c1-5(8)3-6(9)12-4-7(10)11-2/h3H,4,8H2,1-2H3/b5-3+.
What are the key properties of (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate?
(2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate has a molecular weight of 173.17 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methoxy-2-oxoethyl) (E)-3-aminobut-2-enoate is sourced from PubChem (CID 23256018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).