3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid

C12H12N2O4 — CID 115248308

IUPAC3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNc2ccc3ncoc3c2)COC1
InChIInChI=1S/C12H12N2O4/c15-11(16)12(5-17-6-12)4-13-8-1-2-9-10(3-8)18-7-14-9/h1-3,7,13H,4-6H2,(H,15,16)
InChIKeyDDGAWYVZGANWLD-UHFFFAOYSA-N
MW248.24 g/mol
LogP1.34
Rot. Bonds4

About 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid

3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid (PubChem CID 115248308) has the molecular formula C12H12N2O4 and a molecular weight of 248.24 g/mol. Its IUPAC name is 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid
PubChem CID115248308
Molecular FormulaC12H12N2O4
Molecular Weight248.24 g/mol
Exact Mass248.08
IUPAC Name3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(CNc2ccc3ncoc3c2)COC1
InChIInChI=1S/C12H12N2O4/c15-11(16)12(5-17-6-12)4-13-8-1-2-9-10(3-8)18-7-14-9/h1-3,7,13H,4-6H2,(H,15,16)
InChIKeyDDGAWYVZGANWLD-UHFFFAOYSA-N
XLogP1.34
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.24
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1,3-benzoxazol-6-ylcarbamic acid
CID 115170663
3-[(2,3-dihydro-1H-inden-5-ylamino)methyl]oxetane-3-carboxylic acid
CID 115248273
N-(1,3-benzoxazol-6-yl)acetamide
CID 54228397
5-(1,3-benzoxazol-6-ylamino)pentanoic acid
CID 115218897
3-[[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]methyl]oxetane-3-carboxylic acid
CID 115248310
4-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221838
(1,3-benzoxazol-6-ylamino)methanethiol
CID 115227656
3-[(1,3-benzoxazol-6-ylamino)methyl]benzoic acid
CID 115221776
N-(1,3-benzoxazol-6-yl)butanamide
CID 110728829
3-amino-N-(1,3-benzoxazol-6-yl)-3-methylbutanamide
CID 115154852
N-(1,3-benzoxazol-6-yl)-1-cyanoformamide
CID 115171898
4-amino-N-(1,3-benzoxazol-6-yl)-2,2-dimethylbutanamide
CID 115156904

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid (CID 115248308) is 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid is O=C(O)C1(CNc2ccc3ncoc3c2)COC1.
What is the InChIKey of 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid?
The InChIKey is DDGAWYVZGANWLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O4/c15-11(16)12(5-17-6-12)4-13-8-1-2-9-10(3-8)18-7-14-9/h1-3,7,13H,4-6H2,(H,15,16).
What are the key properties of 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid?
3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid has a molecular weight of 248.24 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzoxazol-6-ylamino)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 115248308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).