prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate

C9H15NO3 — CID 139567716

IUPACprop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N(C)CCC
InChIInChI=1S/C9H15NO3/c1-4-6-10(3)8(11)9(12)13-7-5-2/h5H,2,4,6-7H2,1,3H3
InChIKeyIHSYJIZATUCMEA-UHFFFAOYSA-N
MW185.22 g/mol
LogP0.58
Rot. Bonds4

About prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate

prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate (PubChem CID 139567716) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate
PubChem CID139567716
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameprop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate
SMILESC=CCOC(=O)C(=O)N(C)CCC
InChIInChI=1S/C9H15NO3/c1-4-6-10(3)8(11)9(12)13-7-5-2/h5H,2,4,6-7H2,1,3H3
InChIKeyIHSYJIZATUCMEA-UHFFFAOYSA-N
XLogP0.58
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate?
The IUPAC name of prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate (CID 139567716) is prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate.
What is the SMILES notation for prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate?
The canonical SMILES for prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate is C=CCOC(=O)C(=O)N(C)CCC.
What is the InChIKey of prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate?
The InChIKey is IHSYJIZATUCMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-4-6-10(3)8(11)9(12)13-7-5-2/h5H,2,4,6-7H2,1,3H3.
What are the key properties of prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate?
prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate has a molecular weight of 185.22 g/mol, XLogP of 0.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[methyl(propyl)amino]-2-oxoacetate is sourced from PubChem (CID 139567716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).