methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate

C10H15NO4 — CID 139434277

IUPACmethyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
SMILESC=C(CCNC(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-7(10(14)15-3)4-5-11-9(13)6-8(2)12/h1,4-6H2,2-3H3,(H,11,13)
InChIKeyJURPIAIDEWXULQ-UHFFFAOYSA-N
MW213.23 g/mol
LogP0.20
Rot. Bonds6

About methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate

methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate (PubChem CID 139434277) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate.

Molecular Properties

Compound Namemethyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
PubChem CID139434277
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl 2-methylidene-4-(3-oxobutanoylamino)butanoate
SMILESC=C(CCNC(=O)CC(C)=O)C(=O)OC
InChIInChI=1S/C10H15NO4/c1-7(10(14)15-3)4-5-11-9(13)6-8(2)12/h1,4-6H2,2-3H3,(H,11,13)
InChIKeyJURPIAIDEWXULQ-UHFFFAOYSA-N
XLogP0.20
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-oxobutanoylamino)propanoate
CID 61249216
3-oxo-N-(3-oxobutyl)butanamide
CID 159841934
N-[2-(2-acetamidoethoxy)ethyl]-3-oxobutanamide
CID 91082226
methyl 2-methylidenebutanoate;propan-2-one
CID 174771904
methyl 2-methylidene-4-methylperoxybutanoate
CID 59930840
ethyl 2-[(3-oxobutanoylamino)methyl]prop-2-enoate
CID 141340682
N-(2-chloroethyl)-3-oxobutanamide
CID 3015258
N-(2-aminoethyl)-3-oxobutanamide
CID 3020471
N-(2-bromoethyl)-3-oxobutanamide
CID 21454933
methyl 2-methylidenehex-5-enoate
CID 12706152
hydron;methyl 2-methylidenebutanoate
CID 174760127
N-butyl-3-oxobutanamide
CID 5161533

Frequently Asked Questions

What is the IUPAC name of methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate?
The IUPAC name of methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate (CID 139434277) is methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate.
What is the SMILES notation for methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate?
The canonical SMILES for methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate is C=C(CCNC(=O)CC(C)=O)C(=O)OC.
What is the InChIKey of methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate?
The InChIKey is JURPIAIDEWXULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO4/c1-7(10(14)15-3)4-5-11-9(13)6-8(2)12/h1,4-6H2,2-3H3,(H,11,13).
What are the key properties of methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate?
methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate has a molecular weight of 213.23 g/mol, XLogP of 0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methylidene-4-(3-oxobutanoylamino)butanoate is sourced from PubChem (CID 139434277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).