methyl 4-(tert-butylamino)-4-oxobut-2-enoate

C9H15NO3 — CID 54535415

IUPACmethyl 4-(tert-butylamino)-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-9(2,3)10-7(11)5-6-8(12)13-4/h5-6H,1-4H3,(H,10,11)
InChIKeyYZKYMEPBXLLXMK-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.63
Rot. Bonds2

About methyl 4-(tert-butylamino)-4-oxobut-2-enoate

methyl 4-(tert-butylamino)-4-oxobut-2-enoate (PubChem CID 54535415) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is methyl 4-(tert-butylamino)-4-oxobut-2-enoate.

Molecular Properties

Compound Namemethyl 4-(tert-butylamino)-4-oxobut-2-enoate
PubChem CID54535415
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namemethyl 4-(tert-butylamino)-4-oxobut-2-enoate
SMILESCOC(=O)C=CC(=O)NC(C)(C)C
InChIInChI=1S/C9H15NO3/c1-9(2,3)10-7(11)5-6-8(12)13-4/h5-6H,1-4H3,(H,10,11)
InChIKeyYZKYMEPBXLLXMK-UHFFFAOYSA-N
XLogP0.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(tert-butylamino)-4-oxobut-2-enoate?
The IUPAC name of methyl 4-(tert-butylamino)-4-oxobut-2-enoate (CID 54535415) is methyl 4-(tert-butylamino)-4-oxobut-2-enoate.
What is the SMILES notation for methyl 4-(tert-butylamino)-4-oxobut-2-enoate?
The canonical SMILES for methyl 4-(tert-butylamino)-4-oxobut-2-enoate is COC(=O)C=CC(=O)NC(C)(C)C.
What is the InChIKey of methyl 4-(tert-butylamino)-4-oxobut-2-enoate?
The InChIKey is YZKYMEPBXLLXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-9(2,3)10-7(11)5-6-8(12)13-4/h5-6H,1-4H3,(H,10,11).
What are the key properties of methyl 4-(tert-butylamino)-4-oxobut-2-enoate?
methyl 4-(tert-butylamino)-4-oxobut-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(tert-butylamino)-4-oxobut-2-enoate is sourced from PubChem (CID 54535415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).