3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid

C14H17FN2O3 — CID 67661314

IUPAC3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
SMILESCC(CN1CCCN(c2ccccc2F)C1=O)C(=O)O
InChIInChI=1S/C14H17FN2O3/c1-10(13(18)19)9-16-7-4-8-17(14(16)20)12-6-3-2-5-11(12)15/h2-3,5-6,10H,4,7-9H2,1H3,(H,18,19)
InChIKeyZCOXNRMNQPNSBO-UHFFFAOYSA-N
MW280.30 g/mol
LogP2.18
Rot. Bonds4

About 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid

3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid (PubChem CID 67661314) has the molecular formula C14H17FN2O3 and a molecular weight of 280.30 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
PubChem CID67661314
Molecular FormulaC14H17FN2O3
Molecular Weight280.30 g/mol
Exact Mass280.12
IUPAC Name3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid
SMILESCC(CN1CCCN(c2ccccc2F)C1=O)C(=O)O
InChIInChI=1S/C14H17FN2O3/c1-10(13(18)19)9-16-7-4-8-17(14(16)20)12-6-3-2-5-11(12)15/h2-3,5-6,10H,4,7-9H2,1H3,(H,18,19)
InChIKeyZCOXNRMNQPNSBO-UHFFFAOYSA-N
XLogP2.18
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid (CID 67661314) is 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid is CC(CN1CCCN(c2ccccc2F)C1=O)C(=O)O.
What is the InChIKey of 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
The InChIKey is ZCOXNRMNQPNSBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2O3/c1-10(13(18)19)9-16-7-4-8-17(14(16)20)12-6-3-2-5-11(12)15/h2-3,5-6,10H,4,7-9H2,1H3,(H,18,19).
What are the key properties of 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid?
3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid has a molecular weight of 280.30 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-fluorophenyl)-2-oxo-1,3-diazinan-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 67661314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).