ethyl 3-formamidobut-3-enoate

C7H11NO3 — CID 174451318

IUPACethyl 3-formamidobut-3-enoate
SMILESC=C(CC(=O)OCC)NC=O
InChIInChI=1S/C7H11NO3/c1-3-11-7(10)4-6(2)8-5-9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyBQBGXOHIKIFIED-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.20
Rot. Bonds5

About ethyl 3-formamidobut-3-enoate

ethyl 3-formamidobut-3-enoate (PubChem CID 174451318) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is ethyl 3-formamidobut-3-enoate.

Molecular Properties

Compound Nameethyl 3-formamidobut-3-enoate
PubChem CID174451318
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Nameethyl 3-formamidobut-3-enoate
SMILESC=C(CC(=O)OCC)NC=O
InChIInChI=1S/C7H11NO3/c1-3-11-7(10)4-6(2)8-5-9/h5H,2-4H2,1H3,(H,8,9)
InChIKeyBQBGXOHIKIFIED-UHFFFAOYSA-N
XLogP0.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-formamidobut-3-enoate?
The IUPAC name of ethyl 3-formamidobut-3-enoate (CID 174451318) is ethyl 3-formamidobut-3-enoate.
What is the SMILES notation for ethyl 3-formamidobut-3-enoate?
The canonical SMILES for ethyl 3-formamidobut-3-enoate is C=C(CC(=O)OCC)NC=O.
What is the InChIKey of ethyl 3-formamidobut-3-enoate?
The InChIKey is BQBGXOHIKIFIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-11-7(10)4-6(2)8-5-9/h5H,2-4H2,1H3,(H,8,9).
What are the key properties of ethyl 3-formamidobut-3-enoate?
ethyl 3-formamidobut-3-enoate has a molecular weight of 157.17 g/mol, XLogP of 0.20, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formamidobut-3-enoate is sourced from PubChem (CID 174451318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).