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

C12H11NO5 — CID 116930147

IUPAC3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc3[nH]c(=O)oc3c2)COC1
InChIInChI=1S/C12H11NO5/c14-10(15)12(5-17-6-12)4-7-1-2-8-9(3-7)18-11(16)13-8/h1-3H,4-6H2,(H,13,16)(H,14,15)
InChIKeyMBCLGJNUXJIGDW-UHFFFAOYSA-N
MW249.22 g/mol
LogP0.76
Rot. Bonds3

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

3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid (PubChem CID 116930147) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid
PubChem CID116930147
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Name3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(Cc2ccc3[nH]c(=O)oc3c2)COC1
InChIInChI=1S/C12H11NO5/c14-10(15)12(5-17-6-12)4-7-1-2-8-9(3-7)18-11(16)13-8/h1-3H,4-6H2,(H,13,16)(H,14,15)
InChIKeyMBCLGJNUXJIGDW-UHFFFAOYSA-N
XLogP0.76
TPSA92.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)methyl]oxetane-3-carboxylic acid
CID 116930141
1-methyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]urea
CID 115169173
1-[[(2-oxo-3H-1,3-benzoxazol-5-yl)methylamino]methyl]cyclopropane-1-carboxylic acid
CID 115242954
6-(aminomethyl)-3H-1,3-benzoxazol-2-one;hydrochloride
CID 122164517
2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethoxy]acetic acid
CID 61328371
3-(1,2,3,4-tetrahydroquinolin-6-ylmethyl)oxetane-3-carboxylic acid
CID 116997970
2-methyl-2-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115127990
3-(1H-pyrrol-3-ylmethyl)oxetane-3-carboxylic acid
CID 116930117
5-[(1-hydroxycyclopropyl)methyl]-3H-1,3-benzoxazol-2-one
CID 117293232
2-methyl-2-[2-(2-oxo-3H-1,3-benzoxazol-6-yl)ethylamino]propanoic acid
CID 115128107
3-[(4-methoxy-3-methylphenyl)methyl]oxetane-3-carboxylic acid
CID 116930073
2,2-dimethyl-3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methylamino]propanoic acid
CID 115136583

Frequently Asked Questions

What is the IUPAC name of 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid (CID 116930147) is 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid is O=C(O)C1(Cc2ccc3[nH]c(=O)oc3c2)COC1.
What is the InChIKey of 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid?
The InChIKey is MBCLGJNUXJIGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c14-10(15)12(5-17-6-12)4-7-1-2-8-9(3-7)18-11(16)13-8/h1-3H,4-6H2,(H,13,16)(H,14,15).
What are the key properties of 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid?
3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid has a molecular weight of 249.22 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-oxo-3H-1,3-benzoxazol-6-yl)methyl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116930147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).