propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate

C10H17NO3 — CID 4996805

IUPACpropan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate
SMILESC=CCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C10H17NO3/c1-4-7-11-9(12)5-6-10(13)14-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyDEYWKQNKDIPRJK-UHFFFAOYSA-N
MW199.25 g/mol
LogP1.02
Rot. Bonds6

About propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate

propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate (PubChem CID 4996805) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate
PubChem CID4996805
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namepropan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate
SMILESC=CCNC(=O)CCC(=O)OC(C)C
InChIInChI=1S/C10H17NO3/c1-4-7-11-9(12)5-6-10(13)14-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12)
InChIKeyDEYWKQNKDIPRJK-UHFFFAOYSA-N
XLogP1.02
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate?
The IUPAC name of propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate (CID 4996805) is propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate.
What is the SMILES notation for propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate?
The canonical SMILES for propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate is C=CCNC(=O)CCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate?
The InChIKey is DEYWKQNKDIPRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO3/c1-4-7-11-9(12)5-6-10(13)14-8(2)3/h4,8H,1,5-7H2,2-3H3,(H,11,12).
What are the key properties of propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate?
propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate has a molecular weight of 199.25 g/mol, XLogP of 1.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-oxo-4-(prop-2-enylamino)butanoate is sourced from PubChem (CID 4996805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).