(3-oxobutanoylamino)methyl 2-methylprop-2-enoate

C9H13NO4 — CID 22608983

IUPAC(3-oxobutanoylamino)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCNC(=O)CC(C)=O
InChIInChI=1S/C9H13NO4/c1-6(2)9(13)14-5-10-8(12)4-7(3)11/h1,4-5H2,2-3H3,(H,10,12)
InChIKeyLXMMUXCVYVMRKZ-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.16
Rot. Bonds5

About (3-oxobutanoylamino)methyl 2-methylprop-2-enoate

(3-oxobutanoylamino)methyl 2-methylprop-2-enoate (PubChem CID 22608983) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is (3-oxobutanoylamino)methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name(3-oxobutanoylamino)methyl 2-methylprop-2-enoate
PubChem CID22608983
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name(3-oxobutanoylamino)methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCNC(=O)CC(C)=O
InChIInChI=1S/C9H13NO4/c1-6(2)9(13)14-5-10-8(12)4-7(3)11/h1,4-5H2,2-3H3,(H,10,12)
InChIKeyLXMMUXCVYVMRKZ-UHFFFAOYSA-N
XLogP0.16
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3-oxobutanoylamino)methyl 2-methylprop-2-enoate?
The IUPAC name of (3-oxobutanoylamino)methyl 2-methylprop-2-enoate (CID 22608983) is (3-oxobutanoylamino)methyl 2-methylprop-2-enoate.
What is the SMILES notation for (3-oxobutanoylamino)methyl 2-methylprop-2-enoate?
The canonical SMILES for (3-oxobutanoylamino)methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCNC(=O)CC(C)=O.
What is the InChIKey of (3-oxobutanoylamino)methyl 2-methylprop-2-enoate?
The InChIKey is LXMMUXCVYVMRKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(2)9(13)14-5-10-8(12)4-7(3)11/h1,4-5H2,2-3H3,(H,10,12).
What are the key properties of (3-oxobutanoylamino)methyl 2-methylprop-2-enoate?
(3-oxobutanoylamino)methyl 2-methylprop-2-enoate has a molecular weight of 199.21 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxobutanoylamino)methyl 2-methylprop-2-enoate is sourced from PubChem (CID 22608983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).