2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid

C13H13FN2O3 — CID 156758656

IUPAC2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC1(F)CCN(c2nc3ccc(C(=O)O)cc3o2)C1
InChIInChI=1S/C13H13FN2O3/c1-13(14)4-5-16(7-13)12-15-9-3-2-8(11(17)18)6-10(9)19-12/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyIJTZFJWBJNNFDI-UHFFFAOYSA-N
MW264.26 g/mol
LogP2.46
Rot. Bonds2

About 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid

2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid (PubChem CID 156758656) has the molecular formula C13H13FN2O3 and a molecular weight of 264.26 g/mol. Its IUPAC name is 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid.

Molecular Properties

Compound Name2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
PubChem CID156758656
Molecular FormulaC13H13FN2O3
Molecular Weight264.26 g/mol
Exact Mass264.09
IUPAC Name2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid
SMILESCC1(F)CCN(c2nc3ccc(C(=O)O)cc3o2)C1
InChIInChI=1S/C13H13FN2O3/c1-13(14)4-5-16(7-13)12-15-9-3-2-8(11(17)18)6-10(9)19-12/h2-3,6H,4-5,7H2,1H3,(H,17,18)
InChIKeyIJTZFJWBJNNFDI-UHFFFAOYSA-N
XLogP2.46
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.26
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The IUPAC name of 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid (CID 156758656) is 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid.
What is the SMILES notation for 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The canonical SMILES for 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid is CC1(F)CCN(c2nc3ccc(C(=O)O)cc3o2)C1.
What is the InChIKey of 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
The InChIKey is IJTZFJWBJNNFDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O3/c1-13(14)4-5-16(7-13)12-15-9-3-2-8(11(17)18)6-10(9)19-12/h2-3,6H,4-5,7H2,1H3,(H,17,18).
What are the key properties of 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid?
2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid has a molecular weight of 264.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-3-methylpyrrolidin-1-yl)-1,3-benzoxazole-6-carboxylic acid is sourced from PubChem (CID 156758656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).