methyl (Z)-2-(diacetylamino)but-2-enoate

C9H13NO4 — CID 10655600

IUPACmethyl (Z)-2-(diacetylamino)but-2-enoate
SMILESC/C=C(/C(=O)OC)N(C(C)=O)C(C)=O
InChIInChI=1S/C9H13NO4/c1-5-8(9(13)14-4)10(6(2)11)7(3)12/h5H,1-4H3/b8-5-
InChIKeyGEFNHBGXERVHSI-YVMONPNESA-N
MW199.21 g/mol
LogP0.46
Rot. Bonds2

About methyl (Z)-2-(diacetylamino)but-2-enoate

methyl (Z)-2-(diacetylamino)but-2-enoate (PubChem CID 10655600) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is methyl (Z)-2-(diacetylamino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(diacetylamino)but-2-enoate
PubChem CID10655600
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Namemethyl (Z)-2-(diacetylamino)but-2-enoate
SMILESC/C=C(/C(=O)OC)N(C(C)=O)C(C)=O
InChIInChI=1S/C9H13NO4/c1-5-8(9(13)14-4)10(6(2)11)7(3)12/h5H,1-4H3/b8-5-
InChIKeyGEFNHBGXERVHSI-YVMONPNESA-N
XLogP0.46
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (Z)-2-(diacetylamino)but-2-enoate?
The IUPAC name of methyl (Z)-2-(diacetylamino)but-2-enoate (CID 10655600) is methyl (Z)-2-(diacetylamino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-(diacetylamino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-(diacetylamino)but-2-enoate is C/C=C(/C(=O)OC)N(C(C)=O)C(C)=O.
What is the InChIKey of methyl (Z)-2-(diacetylamino)but-2-enoate?
The InChIKey is GEFNHBGXERVHSI-YVMONPNESA-N. The full InChI is InChI=1S/C9H13NO4/c1-5-8(9(13)14-4)10(6(2)11)7(3)12/h5H,1-4H3/b8-5-.
What are the key properties of methyl (Z)-2-(diacetylamino)but-2-enoate?
methyl (Z)-2-(diacetylamino)but-2-enoate has a molecular weight of 199.21 g/mol, XLogP of 0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(diacetylamino)but-2-enoate is sourced from PubChem (CID 10655600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).