4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid

C17H21NO4 — CID 110215400

IUPAC4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
SMILESCc1cccc(C2=NOC(CC3(C(=O)O)CCOCC3)C2)c1
InChIInChI=1S/C17H21NO4/c1-12-3-2-4-13(9-12)15-10-14(22-18-15)11-17(16(19)20)5-7-21-8-6-17/h2-4,9,14H,5-8,10-11H2,1H3,(H,19,20)
InChIKeyBVPZOLMIEDHQCK-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.76
Rot. Bonds4

About 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid

4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid (PubChem CID 110215400) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
PubChem CID110215400
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
SMILESCc1cccc(C2=NOC(CC3(C(=O)O)CCOCC3)C2)c1
InChIInChI=1S/C17H21NO4/c1-12-3-2-4-13(9-12)15-10-14(22-18-15)11-17(16(19)20)5-7-21-8-6-17/h2-4,9,14H,5-8,10-11H2,1H3,(H,19,20)
InChIKeyBVPZOLMIEDHQCK-UHFFFAOYSA-N
XLogP2.76
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid (CID 110215400) is 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid is Cc1cccc(C2=NOC(CC3(C(=O)O)CCOCC3)C2)c1.
What is the InChIKey of 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
The InChIKey is BVPZOLMIEDHQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12-3-2-4-13(9-12)15-10-14(22-18-15)11-17(16(19)20)5-7-21-8-6-17/h2-4,9,14H,5-8,10-11H2,1H3,(H,19,20).
What are the key properties of 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid?
4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 110215400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).