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

C13H14N2O4 — CID 116944650

IUPAC3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
SMILESCc1nc2cc(C(N)C3(C(=O)O)COC3)ccc2o1
InChIInChI=1S/C13H14N2O4/c1-7-15-9-4-8(2-3-10(9)19-7)11(14)13(12(16)17)5-18-6-13/h2-4,11H,5-6,14H2,1H3,(H,16,17)
InChIKeyBHSWFTILMKMCNI-UHFFFAOYSA-N
MW262.26 g/mol
LogP1.24
Rot. Bonds3

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

3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116944650) has the molecular formula C13H14N2O4 and a molecular weight of 262.26 g/mol. Its IUPAC name is 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116944650
Molecular FormulaC13H14N2O4
Molecular Weight262.26 g/mol
Exact Mass262.10
IUPAC Name3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
SMILESCc1nc2cc(C(N)C3(C(=O)O)COC3)ccc2o1
InChIInChI=1S/C13H14N2O4/c1-7-15-9-4-8(2-3-10(9)19-7)11(14)13(12(16)17)5-18-6-13/h2-4,11H,5-6,14H2,1H3,(H,16,17)
InChIKeyBHSWFTILMKMCNI-UHFFFAOYSA-N
XLogP1.24
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.26
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[amino-(3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116944657
[3-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetan-3-yl]methanol
CID 116959513
2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid
CID 116874358
[3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]oxetan-3-yl]methanol
CID 116944839
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930146
3,4-diamino-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 116942843
2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116957401
amino-(2-methyl-1,3-benzoxazol-5-yl)methanethiol
CID 116939524
3,4-dihydroxy-4-(2-methyl-1,3-benzoxazol-5-yl)butanoic acid
CID 171877909
hydrazinyl-(2-methyl-1,3-benzoxazol-5-yl)methanamine
CID 116947497
1-(2-methyl-1,3-benzoxazol-5-yl)-3-sulfanylpropane-1,2-diol
CID 170820110

Frequently Asked Questions

What is the IUPAC name of 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid (CID 116944650) is 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid is Cc1nc2cc(C(N)C3(C(=O)O)COC3)ccc2o1.
What is the InChIKey of 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is BHSWFTILMKMCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-15-9-4-8(2-3-10(9)19-7)11(14)13(12(16)17)5-18-6-13/h2-4,11H,5-6,14H2,1H3,(H,16,17).
What are the key properties of 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid?
3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 262.26 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116944650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).