prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate

C10H14N2O3 — CID 87308161

IUPACprop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate
SMILESC=CCOC(=O)C(C)(C)NC(=O)CC#N
InChIInChI=1S/C10H14N2O3/c1-4-7-15-9(14)10(2,3)12-8(13)5-6-11/h4H,1,5,7H2,2-3H3,(H,12,13)
InChIKeyKBKGYOQAUZYPLU-UHFFFAOYSA-N
MW210.23 g/mol
LogP0.52
Rot. Bonds5

About prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate

prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate (PubChem CID 87308161) has the molecular formula C10H14N2O3 and a molecular weight of 210.23 g/mol. Its IUPAC name is prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate
PubChem CID87308161
Molecular FormulaC10H14N2O3
Molecular Weight210.23 g/mol
Exact Mass210.10
IUPAC Nameprop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate
SMILESC=CCOC(=O)C(C)(C)NC(=O)CC#N
InChIInChI=1S/C10H14N2O3/c1-4-7-15-9(14)10(2,3)12-8(13)5-6-11/h4H,1,5,7H2,2-3H3,(H,12,13)
InChIKeyKBKGYOQAUZYPLU-UHFFFAOYSA-N
XLogP0.52
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.23
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate?
The IUPAC name of prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate (CID 87308161) is prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate.
What is the SMILES notation for prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate?
The canonical SMILES for prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate is C=CCOC(=O)C(C)(C)NC(=O)CC#N.
What is the InChIKey of prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate?
The InChIKey is KBKGYOQAUZYPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3/c1-4-7-15-9(14)10(2,3)12-8(13)5-6-11/h4H,1,5,7H2,2-3H3,(H,12,13).
What are the key properties of prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate?
prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate has a molecular weight of 210.23 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2-cyanoacetyl)amino]-2-methylpropanoate is sourced from PubChem (CID 87308161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).