3-(prop-2-enylcarbamoyl)but-3-enoic acid

C8H11NO3 — CID 21489717

IUPAC3-(prop-2-enylcarbamoyl)but-3-enoic acid
SMILESC=CCNC(=O)C(=C)CC(=O)O
InChIInChI=1S/C8H11NO3/c1-3-4-9-8(12)6(2)5-7(10)11/h3H,1-2,4-5H2,(H,9,12)(H,10,11)
InChIKeyNQFVLMNPGIPYRV-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.32
Rot. Bonds5

About 3-(prop-2-enylcarbamoyl)but-3-enoic acid

3-(prop-2-enylcarbamoyl)but-3-enoic acid (PubChem CID 21489717) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 3-(prop-2-enylcarbamoyl)but-3-enoic acid.

Molecular Properties

Compound Name3-(prop-2-enylcarbamoyl)but-3-enoic acid
PubChem CID21489717
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name3-(prop-2-enylcarbamoyl)but-3-enoic acid
SMILESC=CCNC(=O)C(=C)CC(=O)O
InChIInChI=1S/C8H11NO3/c1-3-4-9-8(12)6(2)5-7(10)11/h3H,1-2,4-5H2,(H,9,12)(H,10,11)
InChIKeyNQFVLMNPGIPYRV-UHFFFAOYSA-N
XLogP0.32
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(prop-2-enylcarbamoyl)but-3-enoic acid?
The IUPAC name of 3-(prop-2-enylcarbamoyl)but-3-enoic acid (CID 21489717) is 3-(prop-2-enylcarbamoyl)but-3-enoic acid.
What is the SMILES notation for 3-(prop-2-enylcarbamoyl)but-3-enoic acid?
The canonical SMILES for 3-(prop-2-enylcarbamoyl)but-3-enoic acid is C=CCNC(=O)C(=C)CC(=O)O.
What is the InChIKey of 3-(prop-2-enylcarbamoyl)but-3-enoic acid?
The InChIKey is NQFVLMNPGIPYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c1-3-4-9-8(12)6(2)5-7(10)11/h3H,1-2,4-5H2,(H,9,12)(H,10,11).
What are the key properties of 3-(prop-2-enylcarbamoyl)but-3-enoic acid?
3-(prop-2-enylcarbamoyl)but-3-enoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.32, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(prop-2-enylcarbamoyl)but-3-enoic acid is sourced from PubChem (CID 21489717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).