2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid

C13H11F2N3O4 — CID 19768842

IUPAC2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid
SMILESO=C(O)NCCNC(=O)c1ncoc1-c1ccc(F)cc1F
InChIInChI=1S/C13H11F2N3O4/c14-7-1-2-8(9(15)5-7)11-10(18-6-22-11)12(19)16-3-4-17-13(20)21/h1-2,5-6,17H,3-4H2,(H,16,19)(H,20,21)
InChIKeyPDEMMYSRWTWLJK-UHFFFAOYSA-N
MW311.24 g/mol
LogP1.62
Rot. Bonds5

About 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid

2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid (PubChem CID 19768842) has the molecular formula C13H11F2N3O4 and a molecular weight of 311.24 g/mol. Its IUPAC name is 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid.

Molecular Properties

Compound Name2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid
PubChem CID19768842
Molecular FormulaC13H11F2N3O4
Molecular Weight311.24 g/mol
Exact Mass311.07
IUPAC Name2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid
SMILESO=C(O)NCCNC(=O)c1ncoc1-c1ccc(F)cc1F
InChIInChI=1S/C13H11F2N3O4/c14-7-1-2-8(9(15)5-7)11-10(18-6-22-11)12(19)16-3-4-17-13(20)21/h1-2,5-6,17H,3-4H2,(H,16,19)(H,20,21)
InChIKeyPDEMMYSRWTWLJK-UHFFFAOYSA-N
XLogP1.62
TPSA104.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.24
LogP ≤ 51.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid?
The IUPAC name of 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid (CID 19768842) is 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid.
What is the SMILES notation for 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid?
The canonical SMILES for 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid is O=C(O)NCCNC(=O)c1ncoc1-c1ccc(F)cc1F.
What is the InChIKey of 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid?
The InChIKey is PDEMMYSRWTWLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2N3O4/c14-7-1-2-8(9(15)5-7)11-10(18-6-22-11)12(19)16-3-4-17-13(20)21/h1-2,5-6,17H,3-4H2,(H,16,19)(H,20,21).
What are the key properties of 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid?
2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid has a molecular weight of 311.24 g/mol, XLogP of 1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,4-difluorophenyl)-1,3-oxazole-4-carbonyl]amino]ethylcarbamic acid is sourced from PubChem (CID 19768842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).