2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate

C11H19NO3 — CID 54319829

IUPAC2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate
SMILESCCCNC(=O)C=CC(=O)OCC(C)C
InChIInChI=1S/C11H19NO3/c1-4-7-12-10(13)5-6-11(14)15-8-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,12,13)
InChIKeySQVLGPNCIWLLIW-UHFFFAOYSA-N
MW213.28 g/mol
LogP1.27
Rot. Bonds6

About 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate

2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate (PubChem CID 54319829) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate.

Molecular Properties

Compound Name2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate
PubChem CID54319829
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC Name2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate
SMILESCCCNC(=O)C=CC(=O)OCC(C)C
InChIInChI=1S/C11H19NO3/c1-4-7-12-10(13)5-6-11(14)15-8-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,12,13)
InChIKeySQVLGPNCIWLLIW-UHFFFAOYSA-N
XLogP1.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 51.27
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 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate?
The IUPAC name of 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate (CID 54319829) is 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate.
What is the SMILES notation for 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate?
The canonical SMILES for 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate is CCCNC(=O)C=CC(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate?
The InChIKey is SQVLGPNCIWLLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-4-7-12-10(13)5-6-11(14)15-8-9(2)3/h5-6,9H,4,7-8H2,1-3H3,(H,12,13).
What are the key properties of 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate?
2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate has a molecular weight of 213.28 g/mol, XLogP of 1.27, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-oxo-4-(propylamino)but-2-enoate is sourced from PubChem (CID 54319829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).