tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate

C16H23FN2O3 — CID 11312929

IUPACtert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(=N/O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3/c1-10(2)13(18-15(20)22-16(3,4)5)14(19-21)11-6-8-12(17)9-7-11/h6-10,13,21H,1-5H3,(H,18,20)/b19-14+/t13-/m0/s1
InChIKeyLHWOHMCWXALMKF-AZDDOORDSA-N
MW310.37 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate

tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate (PubChem CID 11312929) has the molecular formula C16H23FN2O3 and a molecular weight of 310.37 g/mol. Its IUPAC name is tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate
PubChem CID11312929
Molecular FormulaC16H23FN2O3
Molecular Weight310.37 g/mol
Exact Mass310.17
IUPAC Nametert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OC(C)(C)C)/C(=N/O)c1ccc(F)cc1
InChIInChI=1S/C16H23FN2O3/c1-10(2)13(18-15(20)22-16(3,4)5)14(19-21)11-6-8-12(17)9-7-11/h6-10,13,21H,1-5H3,(H,18,20)/b19-14+/t13-/m0/s1
InChIKeyLHWOHMCWXALMKF-AZDDOORDSA-N
XLogP3.55
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 53.55
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-hydroxyimino-3-methylbutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate (CID 11312929) is tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate is CC(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-hydroxyimino-3-methylbutan-2-yl]carbamate?
The InChIKey is LHWOHMCWXALMKF-AZDDOORDSA-N. The full InChI is InChI=1S/C16H23FN2O3/c1-10(2)13(18-15(20)22-16(3,4)5)14(19-21)11-6-8-12(17)9-7-11/h6-10,13,21H,1-5H3,(H,18,20)/b19-14+/t13-/m0/s1.
What are the key properties of tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate?
tert-butyl N-[(1E,2S)-1-(4-fluorophenyl)-1-hydroxyimino-3-methylbutan-2-yl]carbamate has a molecular weight of 310.37 g/mol, XLogP of 3.55, 4 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-hydroxyimino-3-methylbutan-2-yl]carbamate is sourced from PubChem (CID 11312929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).