3-carbamoylbut-3-enyl 3-oxobutanoate

C9H13NO4 — CID 141460171

IUPAC3-carbamoylbut-3-enyl 3-oxobutanoate
SMILESC=C(CCOC(=O)CC(C)=O)C(N)=O
InChIInChI=1S/C9H13NO4/c1-6(9(10)13)3-4-14-8(12)5-7(2)11/h1,3-5H2,2H3,(H2,10,13)
InChIKeyUKFLERHHANSSIQ-UHFFFAOYSA-N
MW199.21 g/mol
LogP-0.06
Rot. Bonds6

About 3-carbamoylbut-3-enyl 3-oxobutanoate

3-carbamoylbut-3-enyl 3-oxobutanoate (PubChem CID 141460171) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-carbamoylbut-3-enyl 3-oxobutanoate.

Molecular Properties

Compound Name3-carbamoylbut-3-enyl 3-oxobutanoate
PubChem CID141460171
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-carbamoylbut-3-enyl 3-oxobutanoate
SMILESC=C(CCOC(=O)CC(C)=O)C(N)=O
InChIInChI=1S/C9H13NO4/c1-6(9(10)13)3-4-14-8(12)5-7(2)11/h1,3-5H2,2H3,(H2,10,13)
InChIKeyUKFLERHHANSSIQ-UHFFFAOYSA-N
XLogP-0.06
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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-carbamoylbut-3-enyl 3-oxobutanoate?
The IUPAC name of 3-carbamoylbut-3-enyl 3-oxobutanoate (CID 141460171) is 3-carbamoylbut-3-enyl 3-oxobutanoate.
What is the SMILES notation for 3-carbamoylbut-3-enyl 3-oxobutanoate?
The canonical SMILES for 3-carbamoylbut-3-enyl 3-oxobutanoate is C=C(CCOC(=O)CC(C)=O)C(N)=O.
What is the InChIKey of 3-carbamoylbut-3-enyl 3-oxobutanoate?
The InChIKey is UKFLERHHANSSIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c1-6(9(10)13)3-4-14-8(12)5-7(2)11/h1,3-5H2,2H3,(H2,10,13).
What are the key properties of 3-carbamoylbut-3-enyl 3-oxobutanoate?
3-carbamoylbut-3-enyl 3-oxobutanoate has a molecular weight of 199.21 g/mol, XLogP of -0.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoylbut-3-enyl 3-oxobutanoate is sourced from PubChem (CID 141460171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).