1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid

C14H15NO4 — CID 117406858

IUPAC1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
SMILESCCn1c(=O)oc2ccc(C3(C(=O)O)CCC3)cc21
InChIInChI=1S/C14H15NO4/c1-2-15-10-8-9(4-5-11(10)19-13(15)18)14(12(16)17)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyBSZIWTISLIIPJW-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.12
Rot. Bonds3

About 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid

1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117406858) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117406858
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
SMILESCCn1c(=O)oc2ccc(C3(C(=O)O)CCC3)cc21
InChIInChI=1S/C14H15NO4/c1-2-15-10-8-9(4-5-11(10)19-13(15)18)14(12(16)17)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17)
InChIKeyBSZIWTISLIIPJW-UHFFFAOYSA-N
XLogP2.12
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117369870
1-(9-ethylcarbazol-3-yl)cyclobutane-1-carboxylic acid
CID 117473482
3-ethyl-5-(4-phenylpiperazine-1-carbonyl)-1,3-benzoxazol-2-one
CID 53067148
3-ethyl-5-(hydroxymethyl)-1,3-benzoxazol-2-one
CID 82357274
1-(3,4-diethylphenyl)cyclobutane-1-carboxylic acid
CID 117336681
5-(4-benzylpiperazine-1-carbonyl)-3-ethyl-1,3-benzoxazol-2-one
CID 53067164
3-ethyl-5-[(hydroxyamino)methyl]-1,3-benzoxazol-2-one
CID 117297325
1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid
CID 117414970
1-(3,4-diethylphenyl)cyclohexane-1-carboxylic acid
CID 117405456
ethyl 2-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)-2-hydroxyacetate
CID 117416740
1-(1-methylindol-5-yl)cyclobutane-1-carboxylic acid
CID 96802129
1-[3-(diethylamino)phenyl]cyclobutane-1-carboxylic acid
CID 117371185

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid (CID 117406858) is 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid is CCn1c(=O)oc2ccc(C3(C(=O)O)CCC3)cc21.
What is the InChIKey of 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is BSZIWTISLIIPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-2-15-10-8-9(4-5-11(10)19-13(15)18)14(12(16)17)6-3-7-14/h4-5,8H,2-3,6-7H2,1H3,(H,16,17).
What are the key properties of 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid?
1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117406858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).