1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid

C14H16N2O4 — CID 81167448

IUPAC1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCCn2c(=O)oc3ccccc32)CCC1
InChIInChI=1S/C14H16N2O4/c17-12(18)14(6-3-7-14)15-8-9-16-10-4-1-2-5-11(10)20-13(16)19/h1-2,4-5,15H,3,6-9H2,(H,17,18)
InChIKeyWKFWLSLYTIQKFH-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.19
Rot. Bonds5

About 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid

1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid (PubChem CID 81167448) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid
PubChem CID81167448
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(NCCn2c(=O)oc3ccccc32)CCC1
InChIInChI=1S/C14H16N2O4/c17-12(18)14(6-3-7-14)15-8-9-16-10-4-1-2-5-11(10)20-13(16)19/h1-2,4-5,15H,3,6-9H2,(H,17,18)
InChIKeyWKFWLSLYTIQKFH-UHFFFAOYSA-N
XLogP1.19
TPSA84.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid (CID 81167448) is 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid is O=C(O)C1(NCCn2c(=O)oc3ccccc32)CCC1.
What is the InChIKey of 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid?
The InChIKey is WKFWLSLYTIQKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c17-12(18)14(6-3-7-14)15-8-9-16-10-4-1-2-5-11(10)20-13(16)19/h1-2,4-5,15H,3,6-9H2,(H,17,18).
What are the key properties of 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid?
1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.19, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-oxo-1,3-benzoxazol-3-yl)ethylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81167448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).