2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid

C13H14FN3O3 — CID 106376454

IUPAC2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid
SMILESCc1nc(CNc2cc(C(=O)O)c(N)cc2F)oc1C
InChIInChI=1S/C13H14FN3O3/c1-6-7(2)20-12(17-6)5-16-11-3-8(13(18)19)10(15)4-9(11)14/h3-4,16H,5,15H2,1-2H3,(H,18,19)
InChIKeyPVGZKXZZYLEMCM-UHFFFAOYSA-N
MW279.27 g/mol
LogP2.32
Rot. Bonds4

About 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid

2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid (PubChem CID 106376454) has the molecular formula C13H14FN3O3 and a molecular weight of 279.27 g/mol. Its IUPAC name is 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid
PubChem CID106376454
Molecular FormulaC13H14FN3O3
Molecular Weight279.27 g/mol
Exact Mass279.10
IUPAC Name2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid
SMILESCc1nc(CNc2cc(C(=O)O)c(N)cc2F)oc1C
InChIInChI=1S/C13H14FN3O3/c1-6-7(2)20-12(17-6)5-16-11-3-8(13(18)19)10(15)4-9(11)14/h3-4,16H,5,15H2,1-2H3,(H,18,19)
InChIKeyPVGZKXZZYLEMCM-UHFFFAOYSA-N
XLogP2.32
TPSA101.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.27
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid?
The IUPAC name of 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid (CID 106376454) is 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid?
The canonical SMILES for 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid is Cc1nc(CNc2cc(C(=O)O)c(N)cc2F)oc1C.
What is the InChIKey of 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid?
The InChIKey is PVGZKXZZYLEMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O3/c1-6-7(2)20-12(17-6)5-16-11-3-8(13(18)19)10(15)4-9(11)14/h3-4,16H,5,15H2,1-2H3,(H,18,19).
What are the key properties of 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid?
2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid has a molecular weight of 279.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 106376454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).