3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid

C9H13NO3 — CID 126687826

IUPAC3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid
SMILESC=CCN(C)C(=O)C(=C)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-4-5-10(3)9(13)7(2)6-8(11)12/h4H,1-2,5-6H2,3H3,(H,11,12)
InChIKeyKCMMPKOTZDSKQG-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.66
Rot. Bonds5

About 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid

3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid (PubChem CID 126687826) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid.

Molecular Properties

Compound Name3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid
PubChem CID126687826
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid
SMILESC=CCN(C)C(=O)C(=C)CC(=O)O
InChIInChI=1S/C9H13NO3/c1-4-5-10(3)9(13)7(2)6-8(11)12/h4H,1-2,5-6H2,3H3,(H,11,12)
InChIKeyKCMMPKOTZDSKQG-UHFFFAOYSA-N
XLogP0.66
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.66
H-Bond Donors ≤ 51
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-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid?
The IUPAC name of 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid (CID 126687826) is 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid.
What is the SMILES notation for 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid?
The canonical SMILES for 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid is C=CCN(C)C(=O)C(=C)CC(=O)O.
What is the InChIKey of 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid?
The InChIKey is KCMMPKOTZDSKQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-4-5-10(3)9(13)7(2)6-8(11)12/h4H,1-2,5-6H2,3H3,(H,11,12).
What are the key properties of 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid?
3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid has a molecular weight of 183.21 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(prop-2-enyl)carbamoyl]but-3-enoic acid is sourced from PubChem (CID 126687826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).