3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid

C9H10F2N2O4 — CID 146136974

IUPAC3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ocnc1C(F)F
InChIInChI=1S/C9H10F2N2O4/c1-13(3-2-5(14)15)9(16)7-6(8(10)11)12-4-17-7/h4,8H,2-3H2,1H3,(H,14,15)
InChIKeyUOHNQTMVCQBXIH-UHFFFAOYSA-N
MW248.18 g/mol
LogP1.16
Rot. Bonds5

About 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid

3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid (PubChem CID 146136974) has the molecular formula C9H10F2N2O4 and a molecular weight of 248.18 g/mol. Its IUPAC name is 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid
PubChem CID146136974
Molecular FormulaC9H10F2N2O4
Molecular Weight248.18 g/mol
Exact Mass248.06
IUPAC Name3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid
SMILESCN(CCC(=O)O)C(=O)c1ocnc1C(F)F
InChIInChI=1S/C9H10F2N2O4/c1-13(3-2-5(14)15)9(16)7-6(8(10)11)12-4-17-7/h4,8H,2-3H2,1H3,(H,14,15)
InChIKeyUOHNQTMVCQBXIH-UHFFFAOYSA-N
XLogP1.16
TPSA83.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.18
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid (CID 146136974) is 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid is CN(CCC(=O)O)C(=O)c1ocnc1C(F)F.
What is the InChIKey of 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid?
The InChIKey is UOHNQTMVCQBXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F2N2O4/c1-13(3-2-5(14)15)9(16)7-6(8(10)11)12-4-17-7/h4,8H,2-3H2,1H3,(H,14,15).
What are the key properties of 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid?
3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid has a molecular weight of 248.18 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethyl)-1,3-oxazole-5-carbonyl]-methylamino]propanoic acid is sourced from PubChem (CID 146136974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).