tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid

C13H17FN2O3 — CID 173073053

IUPACtert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cc(C=NO)ccc1F)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)16(12(17)18)8-10-6-9(7-15-19)4-5-11(10)14/h4-7,19H,8H2,1-3H3,(H,17,18)
InChIKeyXGAJZEDBFADEPE-UHFFFAOYSA-N
MW268.29 g/mol
LogP2.91
Rot. Bonds3

About tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid

tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid (PubChem CID 173073053) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid
PubChem CID173073053
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Nametert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid
SMILESCC(C)(C)N(Cc1cc(C=NO)ccc1F)C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)16(12(17)18)8-10-6-9(7-15-19)4-5-11(10)14/h4-7,19H,8H2,1-3H3,(H,17,18)
InChIKeyXGAJZEDBFADEPE-UHFFFAOYSA-N
XLogP2.91
TPSA73.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(NE)-N-[(4-fluoro-3-methylsulfonylphenyl)methylidene]hydroxylamine
CID 71615683
tert-butyl-[[2-fluoro-3-(trifluoromethyl)phenyl]methyl]carbamic acid
CID 67461831
tert-butyl-[[5-[[tert-butyl(carboxy)amino]methyl]furan-2-yl]methyl]carbamic acid
CID 118692225
[2-amino-5-(4-fluorophenoxy)phenyl]methyl-tert-butylcarbamic acid
CID 89400997
[3-fluoro-4-(hydroxyiminomethyl)phenyl]methyl-methylcarbamic acid
CID 87415746
tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid
CID 174049994
2-[(2,5-difluorophenyl)methyl-ethylamino]-2-methylpropanoic acid
CID 62821130
[2-chloro-5-[(E)-hydroxyiminomethyl]phenyl]methylcarbamic acid
CID 89404863
tert-butyl-[(4-fluorophenyl)methylideneamino]carbamic acid
CID 68662115
(NZ)-N-[[4-(4-tert-butyl-3-fluoroanilino)phenyl]methylidene]hydroxylamine
CID 166062069
2-[2-fluoro-5-(4-hydroxybut-1-enyl)phenyl]acetic acid
CID 170477059
(3-bromophenyl)methyl-tert-butylcarbamic acid
CID 66590853

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid (CID 173073053) is tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid is CC(C)(C)N(Cc1cc(C=NO)ccc1F)C(=O)O.
What is the InChIKey of tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid?
The InChIKey is XGAJZEDBFADEPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2,3)16(12(17)18)8-10-6-9(7-15-19)4-5-11(10)14/h4-7,19H,8H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid?
tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid has a molecular weight of 268.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2-fluoro-5-(hydroxyiminomethyl)phenyl]methyl]carbamic acid is sourced from PubChem (CID 173073053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).