fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid

C17H15FN2O4 — CID 139560783

IUPACfluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid
SMILESCc1noc2c(-c3cccc(CN(F)C(=O)O)c3)cc(CO)cc12
InChIInChI=1S/C17H15FN2O4/c1-10-14-6-12(9-21)7-15(16(14)24-19-10)13-4-2-3-11(5-13)8-20(18)17(22)23/h2-7,21H,8-9H2,1H3,(H,22,23)
InChIKeyGUWUFHXFFCUPPS-UHFFFAOYSA-N
MW330.32 g/mol
LogP3.66
Rot. Bonds4

About fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid

fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid (PubChem CID 139560783) has the molecular formula C17H15FN2O4 and a molecular weight of 330.32 g/mol. Its IUPAC name is fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid.

Molecular Properties

Compound Namefluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid
PubChem CID139560783
Molecular FormulaC17H15FN2O4
Molecular Weight330.32 g/mol
Exact Mass330.10
IUPAC Namefluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid
SMILESCc1noc2c(-c3cccc(CN(F)C(=O)O)c3)cc(CO)cc12
InChIInChI=1S/C17H15FN2O4/c1-10-14-6-12(9-21)7-15(16(14)24-19-10)13-4-2-3-11(5-13)8-20(18)17(22)23/h2-7,21H,8-9H2,1H3,(H,22,23)
InChIKeyGUWUFHXFFCUPPS-UHFFFAOYSA-N
XLogP3.66
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.32
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid?
The IUPAC name of fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid (CID 139560783) is fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid.
What is the SMILES notation for fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid?
The canonical SMILES for fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid is Cc1noc2c(-c3cccc(CN(F)C(=O)O)c3)cc(CO)cc12.
What is the InChIKey of fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid?
The InChIKey is GUWUFHXFFCUPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O4/c1-10-14-6-12(9-21)7-15(16(14)24-19-10)13-4-2-3-11(5-13)8-20(18)17(22)23/h2-7,21H,8-9H2,1H3,(H,22,23).
What are the key properties of fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid?
fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid has a molecular weight of 330.32 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro-[[3-[5-(hydroxymethyl)-3-methyl-1,2-benzoxazol-7-yl]phenyl]methyl]carbamic acid is sourced from PubChem (CID 139560783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).