3-(ethylcarbamoyl)but-3-enoic acid

C7H11NO3 — CID 19792300

IUPAC3-(ethylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NCC
InChIInChI=1S/C7H11NO3/c1-3-8-7(11)5(2)4-6(9)10/h2-4H2,1H3,(H,8,11)(H,9,10)
InChIKeySYIHZNJRLWJZAS-UHFFFAOYSA-N
MW157.17 g/mol
LogP0.15
Rot. Bonds4

About 3-(ethylcarbamoyl)but-3-enoic acid

3-(ethylcarbamoyl)but-3-enoic acid (PubChem CID 19792300) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is 3-(ethylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(ethylcarbamoyl)but-3-enoic acid
PubChem CID19792300
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name3-(ethylcarbamoyl)but-3-enoic acid
SMILESC=C(CC(=O)O)C(=O)NCC
InChIInChI=1S/C7H11NO3/c1-3-8-7(11)5(2)4-6(9)10/h2-4H2,1H3,(H,8,11)(H,9,10)
InChIKeySYIHZNJRLWJZAS-UHFFFAOYSA-N
XLogP0.15
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-(ethylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(ethylcarbamoyl)but-3-enoic acid (CID 19792300) is 3-(ethylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(ethylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(ethylcarbamoyl)but-3-enoic acid is C=C(CC(=O)O)C(=O)NCC.
What is the InChIKey of 3-(ethylcarbamoyl)but-3-enoic acid?
The InChIKey is SYIHZNJRLWJZAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO3/c1-3-8-7(11)5(2)4-6(9)10/h2-4H2,1H3,(H,8,11)(H,9,10).
What are the key properties of 3-(ethylcarbamoyl)but-3-enoic acid?
3-(ethylcarbamoyl)but-3-enoic acid has a molecular weight of 157.17 g/mol, XLogP of 0.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 19792300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).