4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid

C13H19NO4 — CID 113280127

IUPAC4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid
SMILESO=C(CC1C=CCC1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H19NO4/c15-11(9-10-3-1-2-4-10)14-13(12(16)17)5-7-18-8-6-13/h1,3,10H,2,4-9H2,(H,14,15)(H,16,17)
InChIKeyQQCSYMOIKHEIAW-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.09
Rot. Bonds4

About 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid

4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid (PubChem CID 113280127) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid
PubChem CID113280127
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid
SMILESO=C(CC1C=CCC1)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C13H19NO4/c15-11(9-10-3-1-2-4-10)14-13(12(16)17)5-7-18-8-6-13/h1,3,10H,2,4-9H2,(H,14,15)(H,16,17)
InChIKeyQQCSYMOIKHEIAW-UHFFFAOYSA-N
XLogP1.09
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid (CID 113280127) is 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid is O=C(CC1C=CCC1)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid?
The InChIKey is QQCSYMOIKHEIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-11(9-10-3-1-2-4-10)14-13(12(16)17)5-7-18-8-6-13/h1,3,10H,2,4-9H2,(H,14,15)(H,16,17).
What are the key properties of 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid?
4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyclopent-2-en-1-ylacetyl)amino]oxane-4-carboxylic acid is sourced from PubChem (CID 113280127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).