1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid

C17H19FN2O4 — CID 122113091

IUPAC1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)C1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C17H19FN2O4/c1-10-5-6-12(17(22)23)9-20(10)16(21)15-8-14(19-24-15)11-3-2-4-13(18)7-11/h2-4,7,10,12,15H,5-6,8-9H2,1H3,(H,22,23)
InChIKeyVWJWMJLWWJKDBY-UHFFFAOYSA-N
MW334.35 g/mol
LogP2.03
Rot. Bonds3

About 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid

1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122113091) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122113091
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)C1CC(c2cccc(F)c2)=NO1
InChIInChI=1S/C17H19FN2O4/c1-10-5-6-12(17(22)23)9-20(10)16(21)15-8-14(19-24-15)11-3-2-4-13(18)7-11/h2-4,7,10,12,15H,5-6,8-9H2,1H3,(H,22,23)
InChIKeyVWJWMJLWWJKDBY-UHFFFAOYSA-N
XLogP2.03
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid (CID 122113091) is 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)C1CC(c2cccc(F)c2)=NO1.
What is the InChIKey of 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is VWJWMJLWWJKDBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-10-5-6-12(17(22)23)9-20(10)16(21)15-8-14(19-24-15)11-3-2-4-13(18)7-11/h2-4,7,10,12,15H,5-6,8-9H2,1H3,(H,22,23).
What are the key properties of 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid?
1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazole-5-carbonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122113091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).