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

C10H15NO3 — CID 123763118

IUPAC3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid
SMILESCC=C(C)C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-3-6(2)9(12)11-8-4-7(5-8)10(13)14/h3,7-8H,4-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyHTSAAWOJKGRXJI-UHFFFAOYSA-N
MW197.23 g/mol
LogP0.93
Rot. Bonds3

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

3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid (PubChem CID 123763118) has the molecular formula C10H15NO3 and a molecular weight of 197.23 g/mol. Its IUPAC name is 3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid
PubChem CID123763118
Molecular FormulaC10H15NO3
Molecular Weight197.23 g/mol
Exact Mass197.11
IUPAC Name3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid
SMILESCC=C(C)C(=O)NC1CC(C(=O)O)C1
InChIInChI=1S/C10H15NO3/c1-3-6(2)9(12)11-8-4-7(5-8)10(13)14/h3,7-8H,4-5H2,1-2H3,(H,11,12)(H,13,14)
InChIKeyHTSAAWOJKGRXJI-UHFFFAOYSA-N
XLogP0.93
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.23
LogP ≤ 50.93
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-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid?
The IUPAC name of 3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid (CID 123763118) is 3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid is CC=C(C)C(=O)NC1CC(C(=O)O)C1.
What is the InChIKey of 3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid?
The InChIKey is HTSAAWOJKGRXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO3/c1-3-6(2)9(12)11-8-4-7(5-8)10(13)14/h3,7-8H,4-5H2,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid?
3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid has a molecular weight of 197.23 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-2-enoylamino)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 123763118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).