2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate

C9H13NO3 — CID 89044140

IUPAC2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate
SMILESC=CC(=C)NCC(=O)OCC(C)=O
InChIInChI=1S/C9H13NO3/c1-4-7(2)10-5-9(12)13-6-8(3)11/h4,10H,1-2,5-6H2,3H3
InChIKeyQZJNJYFYQXLIKR-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.41
Rot. Bonds6

About 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate

2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate (PubChem CID 89044140) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate.

Molecular Properties

Compound Name2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate
PubChem CID89044140
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate
SMILESC=CC(=C)NCC(=O)OCC(C)=O
InChIInChI=1S/C9H13NO3/c1-4-7(2)10-5-9(12)13-6-8(3)11/h4,10H,1-2,5-6H2,3H3
InChIKeyQZJNJYFYQXLIKR-UHFFFAOYSA-N
XLogP0.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dioxopent-4-enyl 3-oxobutanoate
CID 54042032
2-oxopropyl 2-[(2,4-dichlorobenzoyl)amino]acetate
CID 7843867
ethane;N-(2-oxopropoxy)prop-2-enamide
CID 144683227
2-oxopropyl 4-oxopentanoate
CID 56979422
(2-ethoxy-2-oxoethyl) 2-acetamidoacetate
CID 4227127
ethyl 2-[1-[2-(prop-1-en-2-ylamino)ethylamino]ethenylamino]acetate
CID 88578250
2-methylbuta-1,3-diene;pentane-2,4-dione
CID 18795140
2-oxopropyl 2-trimethylsilylacetate
CID 14545303
2-carbamoylprop-2-enyl 3-oxobutanoate
CID 141125597
2-oxopropyl 4-methyl-2-(prop-2-enoylamino)pentanoate
CID 88894718
2-oxopropyl acetate;bis(vanadium)
CID 175077929
methanol;2-oxopropyl acetate
CID 174729097

Frequently Asked Questions

What is the IUPAC name of 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate?
The IUPAC name of 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate (CID 89044140) is 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate.
What is the SMILES notation for 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate?
The canonical SMILES for 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate is C=CC(=C)NCC(=O)OCC(C)=O.
What is the InChIKey of 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate?
The InChIKey is QZJNJYFYQXLIKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-7(2)10-5-9(12)13-6-8(3)11/h4,10H,1-2,5-6H2,3H3.
What are the key properties of 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate?
2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate has a molecular weight of 183.21 g/mol, XLogP of 0.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl 2-(buta-1,3-dien-2-ylamino)acetate is sourced from PubChem (CID 89044140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).