2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate

C11H17NO4 — CID 54548097

IUPAC2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate
SMILESC=C(C)C(=O)NCCOC(=O)CC(=O)CC
InChIInChI=1S/C11H17NO4/c1-4-9(13)7-10(14)16-6-5-12-11(15)8(2)3/h2,4-7H2,1,3H3,(H,12,15)
InChIKeyZHZIKFVMPFWPJE-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.59
Rot. Bonds7

About 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate

2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate (PubChem CID 54548097) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate.

Molecular Properties

Compound Name2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate
PubChem CID54548097
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate
SMILESC=C(C)C(=O)NCCOC(=O)CC(=O)CC
InChIInChI=1S/C11H17NO4/c1-4-9(13)7-10(14)16-6-5-12-11(15)8(2)3/h2,4-7H2,1,3H3,(H,12,15)
InChIKeyZHZIKFVMPFWPJE-UHFFFAOYSA-N
XLogP0.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-butanoyloxyethyl) methacrylamide
CID 135363148
2-(Acryloylamino)ethyl 3-oxobutanoate
CID 22183013
4-(2-Methylprop-2-enoylamino)butyl 3-oxopentanoate
CID 21863300
1-(2-Methylprop-2-enoylamino)ethyl 3-oxobutanoate
CID 22026601
2-(2-Methylprop-2-enoylamino)ethyl 3-oxobutanoate
CID 22183009
1-(2-Methylprop-2-enoylamino)propan-2-yl 3-oxoheptanoate
CID 53847728
1-(Prop-2-enoylamino)butan-2-yl 3-oxopentanoate
CID 53996731
2-(Prop-2-enoylamino)ethyl 3-oxopentanoate
CID 54548249
4-(Prop-2-enoylamino)butyl 3-oxopentanoate
CID 57058394
Ethyl 2-(2-methylprop-2-enoylamino)-3-oxobutanoate
CID 58519215
[2-(2-Methylprop-2-enoylamino)-3-(3-oxobutanoyloxy)propyl] 3-oxobutanoate
CID 58695531
1-(2-Methylprop-2-enoylamino)butan-2-yl 3-oxopentanoate
CID 87498653

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate?
The IUPAC name of 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate (CID 54548097) is 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate.
What is the SMILES notation for 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate?
The canonical SMILES for 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate is C=C(C)C(=O)NCCOC(=O)CC(=O)CC.
What is the InChIKey of 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate?
The InChIKey is ZHZIKFVMPFWPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-4-9(13)7-10(14)16-6-5-12-11(15)8(2)3/h2,4-7H2,1,3H3,(H,12,15).
What are the key properties of 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate?
2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate has a molecular weight of 227.26 g/mol, XLogP of 0.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enoylamino)ethyl 3-oxopentanoate is sourced from PubChem (CID 54548097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).