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

C13H13NO4 — CID 117369870

IUPAC1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
SMILESCn1c(=O)oc2ccc(C3(C(=O)O)CCC3)cc21
InChIInChI=1S/C13H13NO4/c1-14-9-7-8(3-4-10(9)18-12(14)17)13(11(15)16)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyVVOGYGIBYHCURX-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.64
Rot. Bonds2

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

1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid (PubChem CID 117369870) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
PubChem CID117369870
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
SMILESCn1c(=O)oc2ccc(C3(C(=O)O)CCC3)cc21
InChIInChI=1S/C13H13NO4/c1-14-9-7-8(3-4-10(9)18-12(14)17)13(11(15)16)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16)
InChIKeyVVOGYGIBYHCURX-UHFFFAOYSA-N
XLogP1.64
TPSA72.44 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-ethyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid
CID 117406858
5-(1-aminocyclopropyl)-3-methyl-1,3-benzoxazol-2-one
CID 117292543
1-(1-methyl-2-oxo-3H-benzimidazol-5-yl)cyclopentane-1-carboxylic acid
CID 117404703
3-methyl-5-(3-sulfanyloxetan-3-yl)-1,3-benzoxazol-2-one
CID 116872920
5-(3-chlorooxetan-3-yl)-3-methyl-1,3-benzoxazol-2-one
CID 116876549
6-[1-(hydroxymethyl)cyclobutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116963804
1-(1-methylindol-5-yl)cyclobutane-1-carboxylic acid
CID 96802129
5-[[1-(hydroxymethyl)cyclobutyl]methylamino]-3-methyl-1,3-benzoxazol-2-one
CID 115246757
3-methyl-5-[3-(methylamino)oxetan-3-yl]-1,3-benzoxazol-2-one
CID 116872807
1-(2-oxo-1,3-benzoxathiol-5-yl)cyclopentane-1-carboxylic acid
CID 117414970
1-(3-bromo-1-methylindazol-6-yl)cyclobutane-1-carboxylic acid
CID 117493871
3-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)oxetane-3-carboxamide
CID 116876214

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid (CID 117369870) is 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid is Cn1c(=O)oc2ccc(C3(C(=O)O)CCC3)cc21.
What is the InChIKey of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid?
The InChIKey is VVOGYGIBYHCURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-14-9-7-8(3-4-10(9)18-12(14)17)13(11(15)16)5-2-6-13/h3-4,7H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid?
1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-oxo-1,3-benzoxazol-5-yl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 117369870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).