3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid

C13H13NO4 — CID 116930146

IUPAC3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
SMILESCc1nc2cc(CC3(C(=O)O)COC3)ccc2o1
InChIInChI=1S/C13H13NO4/c1-8-14-10-4-9(2-3-11(10)18-8)5-13(12(15)16)6-17-7-13/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyQZHSUEJTPRFWOJ-UHFFFAOYSA-N
MW247.25 g/mol
LogP1.78
Rot. Bonds3

About 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid

3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116930146) has the molecular formula C13H13NO4 and a molecular weight of 247.25 g/mol. Its IUPAC name is 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116930146
Molecular FormulaC13H13NO4
Molecular Weight247.25 g/mol
Exact Mass247.08
IUPAC Name3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
SMILESCc1nc2cc(CC3(C(=O)O)COC3)ccc2o1
InChIInChI=1S/C13H13NO4/c1-8-14-10-4-9(2-3-11(10)18-8)5-13(12(15)16)6-17-7-13/h2-4H,5-7H2,1H3,(H,15,16)
InChIKeyQZHSUEJTPRFWOJ-UHFFFAOYSA-N
XLogP1.78
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetan-3-yl]methanol
CID 116930397
1-[[(2-methyl-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242952
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116944650
methyl-[(2-methyl-1,3-benzoxazol-5-yl)methyl]carbamic acid
CID 115171032
[1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropyl]methanamine
CID 116929013
1-[(2-methyl-1,3-benzoxazol-5-yl)methyl]-3-phenylurea
CID 110775538
2,2-difluoro-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116838289
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
2-[(2-methyl-1,3-benzoxazol-5-yl)methyl]cyclopropane-1-carboxylic acid
CID 116927069
2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid
CID 116874358
3-(pyridin-4-ylmethyl)oxetane-3-carboxylic acid
CID 116930166

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid (CID 116930146) is 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid is Cc1nc2cc(CC3(C(=O)O)COC3)ccc2o1.
What is the InChIKey of 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is QZHSUEJTPRFWOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4/c1-8-14-10-4-9(2-3-11(10)18-8)5-13(12(15)16)6-17-7-13/h2-4H,5-7H2,1H3,(H,15,16).
What are the key properties of 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid?
3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116930146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).