tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate

C14H19FN2O3 — CID 11437512

IUPACtert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)/C(=N/O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3/c1-9(16-13(18)20-14(2,3)4)12(17-19)10-5-7-11(15)8-6-10/h5-9,19H,1-4H3,(H,16,18)/b17-12-/t9-/m0/s1
InChIKeyHCFSMAYKINWLRH-XZCCHYJMSA-N
MW282.31 g/mol
LogP2.92
Rot. Bonds3

About tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate

tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate (PubChem CID 11437512) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate
PubChem CID11437512
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Nametert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OC(C)(C)C)/C(=N/O)c1ccc(F)cc1
InChIInChI=1S/C14H19FN2O3/c1-9(16-13(18)20-14(2,3)4)12(17-19)10-5-7-11(15)8-6-10/h5-9,19H,1-4H3,(H,16,18)/b17-12-/t9-/m0/s1
InChIKeyHCFSMAYKINWLRH-XZCCHYJMSA-N
XLogP2.92
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate (CID 11437512) is tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate is C[C@H](NC(=O)OC(C)(C)C)/C(=N/O)c1ccc(F)cc1.
What is the InChIKey of tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate?
The InChIKey is HCFSMAYKINWLRH-XZCCHYJMSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-9(16-13(18)20-14(2,3)4)12(17-19)10-5-7-11(15)8-6-10/h5-9,19H,1-4H3,(H,16,18)/b17-12-/t9-/m0/s1.
What are the key properties of tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate?
tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate has a molecular weight of 282.31 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyiminopropan-2-yl]carbamate is sourced from PubChem (CID 11437512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).