3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid

C12H16N2O4 — CID 116882621

IUPAC3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(c2ncc(C3CCOCC3)[nH]2)COC1
InChIInChI=1S/C12H16N2O4/c15-11(16)12(6-18-7-12)10-13-5-9(14-10)8-1-3-17-4-2-8/h5,8H,1-4,6-7H2,(H,13,14)(H,15,16)
InChIKeyJJMQIVXIDIIWJB-UHFFFAOYSA-N
MW252.27 g/mol
LogP0.66
Rot. Bonds3

About 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid

3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid (PubChem CID 116882621) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid
PubChem CID116882621
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid
SMILESO=C(O)C1(c2ncc(C3CCOCC3)[nH]2)COC1
InChIInChI=1S/C12H16N2O4/c15-11(16)12(6-18-7-12)10-13-5-9(14-10)8-1-3-17-4-2-8/h5,8H,1-4,6-7H2,(H,13,14)(H,15,16)
InChIKeyJJMQIVXIDIIWJB-UHFFFAOYSA-N
XLogP0.66
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid?
The IUPAC name of 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid (CID 116882621) is 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid.
What is the SMILES notation for 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid?
The canonical SMILES for 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid is O=C(O)C1(c2ncc(C3CCOCC3)[nH]2)COC1.
What is the InChIKey of 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid?
The InChIKey is JJMQIVXIDIIWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c15-11(16)12(6-18-7-12)10-13-5-9(14-10)8-1-3-17-4-2-8/h5,8H,1-4,6-7H2,(H,13,14)(H,15,16).
What are the key properties of 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid?
3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid has a molecular weight of 252.27 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(oxan-4-yl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid is sourced from PubChem (CID 116882621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).