tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate

C13H18FN3O3 — CID 76995431

IUPACtert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)20-12(18)16-7-9-5-4-8(6-10(9)14)11(15)17-19/h4-6,19H,7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyQZBAHHPFURHGCE-UHFFFAOYSA-N
MW283.30 g/mol
LogP1.94
Rot. Bonds3

About tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate

tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate (PubChem CID 76995431) has the molecular formula C13H18FN3O3 and a molecular weight of 283.30 g/mol. Its IUPAC name is tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate
PubChem CID76995431
Molecular FormulaC13H18FN3O3
Molecular Weight283.30 g/mol
Exact Mass283.13
IUPAC Nametert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(C(N)=NO)cc1F
InChIInChI=1S/C13H18FN3O3/c1-13(2,3)20-12(18)16-7-9-5-4-8(6-10(9)14)11(15)17-19/h4-6,19H,7H2,1-3H3,(H2,15,17)(H,16,18)
InChIKeyQZBAHHPFURHGCE-UHFFFAOYSA-N
XLogP1.94
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate (CID 76995431) is tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(C(N)=NO)cc1F.
What is the InChIKey of tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate?
The InChIKey is QZBAHHPFURHGCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FN3O3/c1-13(2,3)20-12(18)16-7-9-5-4-8(6-10(9)14)11(15)17-19/h4-6,19H,7H2,1-3H3,(H2,15,17)(H,16,18).
What are the key properties of tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate?
tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate has a molecular weight of 283.30 g/mol, XLogP of 1.94, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[2-fluoro-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]carbamate is sourced from PubChem (CID 76995431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).