[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide

C14H22N2O6 — CID 144980202

IUPAC[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
SMILESCCCN(C)C(=O)/C=C\C=O.CN(OC=O)C(=O)CCC=O
InChIInChI=1S/C8H13NO2.C6H9NO4/c1-3-6-9(2)8(11)5-4-7-10;1-7(11-5-9)6(10)3-2-4-8/h4-5,7H,3,6H2,1-2H3;4-5H,2-3H2,1H3/b5-4-;
InChIKeyCHJZSFNYENLEFV-MKWAYWHRSA-N
MW314.34 g/mol
LogP0.12
Rot. Bonds9

About [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide

[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide (PubChem CID 144980202) has the molecular formula C14H22N2O6 and a molecular weight of 314.34 g/mol. Its IUPAC name is [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide.

Molecular Properties

Compound Name[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
PubChem CID144980202
Molecular FormulaC14H22N2O6
Molecular Weight314.34 g/mol
Exact Mass314.15
IUPAC Name[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
SMILESCCCN(C)C(=O)/C=C\C=O.CN(OC=O)C(=O)CCC=O
InChIInChI=1S/C8H13NO2.C6H9NO4/c1-3-6-9(2)8(11)5-4-7-10;1-7(11-5-9)6(10)3-2-4-8/h4-5,7H,3,6H2,1-2H3;4-5H,2-3H2,1H3/b5-4-;
InChIKeyCHJZSFNYENLEFV-MKWAYWHRSA-N
XLogP0.12
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 134255878
N-[(2,5-dioxopyrrol-1-yl)oxymethoxy]-N-methyl-4-oxobutanamide
CID 139549851
3-(2,5-dioxopyrrol-1-yl)propanal;N-methoxy-N-methyl-4-oxobutanamide
CID 142465060
ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
CID 144648049
[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate
CID 155444709
N-[3-[[(Z)-but-2-enoyl]-formylamino]propoxymethoxy]-N-formylbutanamide
CID 155452147
Butanedial;dimethylamino formate;1-hexylpyrrole-2,5-dione
CID 155715085
[methyl(4-oxobutanoyl)amino] 4-[methyl-[(Z)-4-oxobut-2-enoyl]amino]butanoate
CID 163367747
(2,5-dioxopyrrolidin-1-yl) acetate;ethane;(Z)-N-methyl-4-oxo-N-propan-2-ylbut-2-enamide
CID 165406967
[methyl(4-oxobutanoyl)amino] 2-[methyl-[(Z)-4-oxobut-2-enoyl]amino]acetate
CID 168255736
(2,5-Dioxopyrrolidin-1-yl) formate;1-propylpyrrole-2,5-dione
CID 169179100
butanedial;N-methoxy-N-methylmethanamine;(Z)-N-methyl-4-oxo-N-(3-oxopropyl)but-2-enamide
CID 169183807

Frequently Asked Questions

What is the IUPAC name of [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide?
The IUPAC name of [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide (CID 144980202) is [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide.
What is the SMILES notation for [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide?
The canonical SMILES for [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide is CCCN(C)C(=O)/C=C\C=O.CN(OC=O)C(=O)CCC=O.
What is the InChIKey of [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide?
The InChIKey is CHJZSFNYENLEFV-MKWAYWHRSA-N. The full InChI is InChI=1S/C8H13NO2.C6H9NO4/c1-3-6-9(2)8(11)5-4-7-10;1-7(11-5-9)6(10)3-2-4-8/h4-5,7H,3,6H2,1-2H3;4-5H,2-3H2,1H3/b5-4-;.
What are the key properties of [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide?
[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide has a molecular weight of 314.34 g/mol, XLogP of 0.12, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide is sourced from PubChem (CID 144980202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).