tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate

C16H22FN3O3 — CID 121210029

IUPACtert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(C1CC1)C(/C(N)=N/O)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20(12-8-9-12)13(14(18)19-22)10-4-6-11(17)7-5-10/h4-7,12-13,22H,8-9H2,1-3H3,(H2,18,19)
InChIKeyQBSWDZGRDQVGOL-UHFFFAOYSA-N
MW323.37 g/mol
LogP3.01
Rot. Bonds4

About tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate

tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate (PubChem CID 121210029) has the molecular formula C16H22FN3O3 and a molecular weight of 323.37 g/mol. Its IUPAC name is tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate
PubChem CID121210029
Molecular FormulaC16H22FN3O3
Molecular Weight323.37 g/mol
Exact Mass323.16
IUPAC Nametert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate
SMILESCC(C)(C)OC(=O)N(C1CC1)C(/C(N)=N/O)c1ccc(F)cc1
InChIInChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20(12-8-9-12)13(14(18)19-22)10-4-6-11(17)7-5-10/h4-7,12-13,22H,8-9H2,1-3H3,(H2,18,19)
InChIKeyQBSWDZGRDQVGOL-UHFFFAOYSA-N
XLogP3.01
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 53.01
H-Bond Donors ≤ 52
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-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate?
The IUPAC name of tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate (CID 121210029) is tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate.
What is the SMILES notation for tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate?
The canonical SMILES for tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate is CC(C)(C)OC(=O)N(C1CC1)C(/C(N)=N/O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate?
The InChIKey is QBSWDZGRDQVGOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN3O3/c1-16(2,3)23-15(21)20(12-8-9-12)13(14(18)19-22)10-4-6-11(17)7-5-10/h4-7,12-13,22H,8-9H2,1-3H3,(H2,18,19).
What are the key properties of tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate?
tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate has a molecular weight of 323.37 g/mol, XLogP of 3.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2Z)-2-amino-1-(4-fluorophenyl)-2-hydroxyiminoethyl]-N-cyclopropylcarbamate is sourced from PubChem (CID 121210029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).