propan-2-yl (E)-3-acetamidobut-2-enoate

C9H15NO3 — CID 10750015

IUPACpropan-2-yl (E)-3-acetamidobut-2-enoate
SMILESCC(=O)N/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C9H15NO3/c1-6(2)13-9(12)5-7(3)10-8(4)11/h5-6H,1-4H3,(H,10,11)/b7-5+
InChIKeyUJHKMCNHWFYOMV-FNORWQNLSA-N
MW185.22 g/mol
LogP0.98
Rot. Bonds3

About propan-2-yl (E)-3-acetamidobut-2-enoate

propan-2-yl (E)-3-acetamidobut-2-enoate (PubChem CID 10750015) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is propan-2-yl (E)-3-acetamidobut-2-enoate.

Molecular Properties

Compound Namepropan-2-yl (E)-3-acetamidobut-2-enoate
PubChem CID10750015
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Namepropan-2-yl (E)-3-acetamidobut-2-enoate
SMILESCC(=O)N/C(C)=C/C(=O)OC(C)C
InChIInChI=1S/C9H15NO3/c1-6(2)13-9(12)5-7(3)10-8(4)11/h5-6H,1-4H3,(H,10,11)/b7-5+
InChIKeyUJHKMCNHWFYOMV-FNORWQNLSA-N
XLogP0.98
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 50.98
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (E)-3-acetamidobut-2-enoate?
The IUPAC name of propan-2-yl (E)-3-acetamidobut-2-enoate (CID 10750015) is propan-2-yl (E)-3-acetamidobut-2-enoate.
What is the SMILES notation for propan-2-yl (E)-3-acetamidobut-2-enoate?
The canonical SMILES for propan-2-yl (E)-3-acetamidobut-2-enoate is CC(=O)N/C(C)=C/C(=O)OC(C)C.
What is the InChIKey of propan-2-yl (E)-3-acetamidobut-2-enoate?
The InChIKey is UJHKMCNHWFYOMV-FNORWQNLSA-N. The full InChI is InChI=1S/C9H15NO3/c1-6(2)13-9(12)5-7(3)10-8(4)11/h5-6H,1-4H3,(H,10,11)/b7-5+.
What are the key properties of propan-2-yl (E)-3-acetamidobut-2-enoate?
propan-2-yl (E)-3-acetamidobut-2-enoate has a molecular weight of 185.22 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (E)-3-acetamidobut-2-enoate is sourced from PubChem (CID 10750015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).