3-(but-2-enoylamino)cyclobutane-1-carboxylic acid

C9H13NO3 — CID 123194622

IUPAC3-(but-2-enoylamino)cyclobutane-1-carboxylic acid
SMILESCC=CC(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C9H13NO3/c1-2-3-8(11)10-7-4-6(5-7)9(12)13/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyIZQDEEKEDBRUEK-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.54
Rot. Bonds3

About 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid

3-(but-2-enoylamino)cyclobutane-1-carboxylic acid (PubChem CID 123194622) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(but-2-enoylamino)cyclobutane-1-carboxylic acid
PubChem CID123194622
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Name3-(but-2-enoylamino)cyclobutane-1-carboxylic acid
SMILESCC=CC(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C9H13NO3/c1-2-3-8(11)10-7-4-6(5-7)9(12)13/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,12,13)
InChIKeyIZQDEEKEDBRUEK-UHFFFAOYSA-N
XLogP0.54
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.54
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-(but-2-enoylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid (CID 123194622) is 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid is CC=CC(=O)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid?
The InChIKey is IZQDEEKEDBRUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-2-3-8(11)10-7-4-6(5-7)9(12)13/h2-3,6-7H,4-5H2,1H3,(H,10,11)(H,12,13).
What are the key properties of 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid?
3-(but-2-enoylamino)cyclobutane-1-carboxylic acid has a molecular weight of 183.21 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(but-2-enoylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123194622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).