ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate

C13H21N3O5 — CID 20833910

IUPACethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate
SMILESCCOC(=O)C(CC)C1(C)NC(=O)N(CCC(N)=O)C1=O
InChIInChI=1S/C13H21N3O5/c1-4-8(10(18)21-5-2)13(3)11(19)16(12(20)15-13)7-6-9(14)17/h8H,4-7H2,1-3H3,(H2,14,17)(H,15,20)
InChIKeyDEULVWHGTJMZLY-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.24
Rot. Bonds7

About ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate

ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate (PubChem CID 20833910) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate
PubChem CID20833910
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Nameethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate
SMILESCCOC(=O)C(CC)C1(C)NC(=O)N(CCC(N)=O)C1=O
InChIInChI=1S/C13H21N3O5/c1-4-8(10(18)21-5-2)13(3)11(19)16(12(20)15-13)7-6-9(14)17/h8H,4-7H2,1-3H3,(H2,14,17)(H,15,20)
InChIKeyDEULVWHGTJMZLY-UHFFFAOYSA-N
XLogP-0.24
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-Acetonyl-2,5-dioxo-alpha-ethyl-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833905
1-Allyl-2,5-dioxo-alpha-ethyl-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833906
alpha,1-Diethyl-2,5-dioxo-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833911
1,4-Dimethyl-2,5-dioxo-alpha-ethyl-4-imidazolidineacetic acid ethyl ester
CID 20833912
2,5-Dioxo-alpha-ethyl-1-(2-hydroxyethyl)-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833913
2,5-Dioxo-alpha-ethyl-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833914
2,5-Dioxo-alpha-ethyl-4-methyl-1-propyl-4-imidazolidineacetic acid ethyl ester
CID 20833915
2,5-Dioxo-alpha-isopropyl-4-methyl-4-imidazolidineacetic acid ethyl ester
CID 20833916
2,5-Dioxo-4-methyl-alpha-propyl-4-imidazolidineacetic acid ethyl ester
CID 20833918
2,5-Dioxo-alpha-ethyl-4-methyl-1-(2-propynyl)-4-imidazolidineacetic acid ethyl ester
CID 24839035
2,5-Dioxo-4-methyl-alpha-(2-propynyl)-4-imidazolidineacetic acid ethyl ester
CID 24839036
2,5-Dioxo-alpha-ethyl-4-methyl-1,4-imidazolidinediacetic acid ethyl ester
CID 24839037

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate?
The IUPAC name of ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate (CID 20833910) is ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate.
What is the SMILES notation for ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate?
The canonical SMILES for ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate is CCOC(=O)C(CC)C1(C)NC(=O)N(CCC(N)=O)C1=O.
What is the InChIKey of ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate?
The InChIKey is DEULVWHGTJMZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-4-8(10(18)21-5-2)13(3)11(19)16(12(20)15-13)7-6-9(14)17/h8H,4-7H2,1-3H3,(H2,14,17)(H,15,20).
What are the key properties of ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate?
ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate has a molecular weight of 299.33 g/mol, XLogP of -0.24, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-(3-amino-3-oxopropyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]butanoate is sourced from PubChem (CID 20833910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).