1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid

C13H13NO5 — CID 116836340

IUPAC1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCn1c(=O)oc2cc(C(O)C3(C(=O)O)CC3)ccc21
InChIInChI=1S/C13H13NO5/c1-14-8-3-2-7(6-9(8)19-12(14)18)10(15)13(4-5-13)11(16)17/h2-3,6,10,15H,4-5H2,1H3,(H,16,17)
InChIKeyOAAYPGACAVJSLZ-UHFFFAOYSA-N
MW263.25 g/mol
LogP1.03
Rot. Bonds3

About 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid

1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid (PubChem CID 116836340) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
PubChem CID116836340
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Name1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
SMILESCn1c(=O)oc2cc(C(O)C3(C(=O)O)CC3)ccc21
InChIInChI=1S/C13H13NO5/c1-14-8-3-2-7(6-9(8)19-12(14)18)10(15)13(4-5-13)11(16)17/h2-3,6,10,15H,4-5H2,1H3,(H,16,17)
InChIKeyOAAYPGACAVJSLZ-UHFFFAOYSA-N
XLogP1.03
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(2,2-dimethylcyclopropyl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 107002512
3-methyl-6-(2,2,2-trifluoro-1-hydroxyethyl)-1,3-benzoxazol-2-one
CID 62298959
6-(1-hydroxy-2-propylpentyl)-3-methyl-1,3-benzoxazol-2-one
CID 82987811
6-(1-hydroxy-2-morpholin-4-ylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 11011781
5-hydroxy-3,3-dimethyl-5-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)pentanoic acid
CID 62933845
2-[amino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid
CID 116938650
1-[methylamino-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carbonitrile
CID 116958066
6-(1-chloro-2-methylpropyl)-3-methyl-1,3-benzoxazol-2-one
CID 62300717
6-(4-amino-1-hydroxybutyl)-3-methyl-1,3-benzoxazol-2-one
CID 82341274
6-[hydroxy-(3-methylphenyl)methyl]-3-methyl-1,3-benzoxazol-2-one
CID 62299846
6-[1-(hydroxymethyl)cyclobutyl]-3-methyl-1,3-benzoxazol-2-one
CID 116963804
6-[(5-chlorofuran-2-yl)-hydroxymethyl]-3-methyl-1,3-benzoxazol-2-one
CID 106688887

Frequently Asked Questions

What is the IUPAC name of 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid (CID 116836340) is 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid is Cn1c(=O)oc2cc(C(O)C3(C(=O)O)CC3)ccc21.
What is the InChIKey of 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid?
The InChIKey is OAAYPGACAVJSLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO5/c1-14-8-3-2-7(6-9(8)19-12(14)18)10(15)13(4-5-13)11(16)17/h2-3,6,10,15H,4-5H2,1H3,(H,16,17).
What are the key properties of 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid?
1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid has a molecular weight of 263.25 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[hydroxy-(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116836340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).