ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one

C16H30N2O5 — CID 144648049

IUPACethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
SMILESCC.CC.CC(=O)ON(C)C(=O)CCC=O.CN1CC=CC1=O
InChIInChI=1S/C7H11NO4.C5H7NO.2C2H6/c1-6(10)12-8(2)7(11)4-3-5-9;1-6-4-2-3-5(6)7;2*1-2/h5H,3-4H2,1-2H3;2-3H,4H2,1H3;2*1-2H3
InChIKeyNXFCKJSTJIGPOA-UHFFFAOYSA-N
MW330.43 g/mol
LogP1.97
Rot. Bonds3

About ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one

ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one (PubChem CID 144648049) has the molecular formula C16H30N2O5 and a molecular weight of 330.43 g/mol. Its IUPAC name is ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one.

Molecular Properties

Compound Nameethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
PubChem CID144648049
Molecular FormulaC16H30N2O5
Molecular Weight330.43 g/mol
Exact Mass330.22
IUPAC Nameethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one
SMILESCC.CC.CC(=O)ON(C)C(=O)CCC=O.CN1CC=CC1=O
InChIInChI=1S/C7H11NO4.C5H7NO.2C2H6/c1-6(10)12-8(2)7(11)4-3-5-9;1-6-4-2-3-5(6)7;2*1-2/h5H,3-4H2,1-2H3;2-3H,4H2,1H3;2*1-2H3
InChIKeyNXFCKJSTJIGPOA-UHFFFAOYSA-N
XLogP1.97
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[Formyl(propanoyl)amino] 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 88583228
[Methyl(4-oxobutanoyl)amino] 2-(2,5-dioxopyrrol-1-yl)acetate
CID 89150559
(4-Oxobutanoylamino) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89253648
(2,5-dioxopyrrolidin-1-yl) 3-[methyl-[(Z)-4-oxobut-2-enoyl]amino]propanoate
CID 134255878
(2,5-dioxopyrrolidin-1-yl) 3-[[(Z)-but-2-enoyl]-formylamino]propanoate
CID 134467209
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
[methyl(4-oxobutanoyl)amino] 6-[methyl-[(Z)-4-oxobut-2-enoyl]amino]hexanoate
CID 142543352
[methyl(4-oxobutanoyl)amino] formate;(Z)-N-methyl-4-oxo-N-propylbut-2-enamide
CID 144980202
6-(2,5-dioxopyrrol-1-yl)hexanal;N-methoxy-N-methyl-4-oxobutanamide
CID 153371736
(Z)-but-2-enedial;(2,5-dioxopyrrolidin-1-yl) 3-(dimethylamino)propanoate
CID 153373433
[methyl(4-oxobutanoyl)amino] 4-[[(Z)-but-2-enoyl]-formylamino]butanoate
CID 155444709

Frequently Asked Questions

What is the IUPAC name of ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one?
The IUPAC name of ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one (CID 144648049) is ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one.
What is the SMILES notation for ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one?
The canonical SMILES for ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one is CC.CC.CC(=O)ON(C)C(=O)CCC=O.CN1CC=CC1=O.
What is the InChIKey of ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one?
The InChIKey is NXFCKJSTJIGPOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO4.C5H7NO.2C2H6/c1-6(10)12-8(2)7(11)4-3-5-9;1-6-4-2-3-5(6)7;2*1-2/h5H,3-4H2,1-2H3;2-3H,4H2,1H3;2*1-2H3.
What are the key properties of ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one?
ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one has a molecular weight of 330.43 g/mol, XLogP of 1.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[methyl(4-oxobutanoyl)amino] acetate;1-methyl-2H-pyrrol-5-one is sourced from PubChem (CID 144648049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).