2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid

C13H14N2O4 — CID 116874358

IUPAC2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid
SMILESCc1nc2cc(C3(C(N)C(=O)O)COC3)ccc2o1
InChIInChI=1S/C13H14N2O4/c1-7-15-9-4-8(2-3-10(9)19-7)13(5-18-6-13)11(14)12(16)17/h2-4,11H,5-6,14H2,1H3,(H,16,17)
InChIKeyROFITQPBQJDESP-UHFFFAOYSA-N
MW262.27 g/mol
LogP0.82
Rot. Bonds3

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

2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid (PubChem CID 116874358) has the molecular formula C13H14N2O4 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid.

Molecular Properties

Compound Name2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid
PubChem CID116874358
Molecular FormulaC13H14N2O4
Molecular Weight262.27 g/mol
Exact Mass262.10
IUPAC Name2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid
SMILESCc1nc2cc(C3(C(N)C(=O)O)COC3)ccc2o1
InChIInChI=1S/C13H14N2O4/c1-7-15-9-4-8(2-3-10(9)19-7)13(5-18-6-13)11(14)12(16)17/h2-4,11H,5-6,14H2,1H3,(H,16,17)
InChIKeyROFITQPBQJDESP-UHFFFAOYSA-N
XLogP0.82
TPSA98.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[amino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116944650
2-amino-2-[3-(4-ethoxy-3-methylphenyl)oxetan-3-yl]acetic acid
CID 116874334
3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930146
N-[[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]methyl]propan-2-amine
CID 116870608
[3-[(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetan-3-yl]methanol
CID 116930397
2-amino-3-[methyl-(2-methyl-1,3-benzoxazol-5-yl)amino]-3-oxopropanoic acid
CID 115179238
2-amino-3-(methylamino)-3-(2-methyl-1,3-benzoxazol-5-yl)propanoic acid
CID 116957401
[3-[methylamino-(2-methyl-1,3-benzoxazol-5-yl)methyl]oxetan-3-yl]methanol
CID 116959513
amino-(2-methyl-1,3-benzoxazol-5-yl)methanol
CID 116939676
2-(2-methyl-1,3-benzoxazol-5-yl)acetic acid
CID 1478196
2-amino-4-[(2-methyl-1,3-benzoxazol-5-yl)amino]butanoic acid
CID 115241048
[3-[amino-(2-methyl-1,3-benzoxazol-6-yl)methyl]oxetan-3-yl]methanol
CID 116944839

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid?
The IUPAC name of 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid (CID 116874358) is 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid.
What is the SMILES notation for 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid?
The canonical SMILES for 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid is Cc1nc2cc(C3(C(N)C(=O)O)COC3)ccc2o1.
What is the InChIKey of 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid?
The InChIKey is ROFITQPBQJDESP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O4/c1-7-15-9-4-8(2-3-10(9)19-7)13(5-18-6-13)11(14)12(16)17/h2-4,11H,5-6,14H2,1H3,(H,16,17).
What are the key properties of 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid?
2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid has a molecular weight of 262.27 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-[3-(2-methyl-1,3-benzoxazol-5-yl)oxetan-3-yl]acetic acid is sourced from PubChem (CID 116874358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).