N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide

C20H23NO3 — CID 46868396

IUPACN-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)24-19(22)18(14-16-10-6-4-7-11-16)21(23)15-17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/b21-15-/t18-/m0/s1
InChIKeyBKLZBAVWMNCYCX-IGCAKMCNSA-N
MW325.41 g/mol
LogP3.57
Rot. Bonds5

About N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide

N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide (PubChem CID 46868396) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide
PubChem CID46868396
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC NameN-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C20H23NO3/c1-20(2,3)24-19(22)18(14-16-10-6-4-7-11-16)21(23)15-17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/b21-15-/t18-/m0/s1
InChIKeyBKLZBAVWMNCYCX-IGCAKMCNSA-N
XLogP3.57
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide 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

ditert-butyl 2-(2-benzyl-3-oxopropyl)propanedioate
CID 56929485
tert-butyl (2R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 68838007
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005
tert-butyl (2S,3R)-3-amino-2-hydroxy-4-phenylbutanoate
CID 7021090
(2R)-4-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 71433228
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667
tert-butyl (2R,3R)-2-benzyl-3-hydroxybutanoate
CID 100968642
tert-butyl (2S)-3-phenyl-2-(prop-2-enylamino)propanoate
CID 102580746
ditert-butyl (2S)-2-benzylbutanedioate
CID 148503318
acetic acid;tert-butyl (2S,3S)-3-amino-2-hydroxy-4-phenylbutanoate
CID 162225778
tert-butyl (2R)-2-(hydroxyamino)-3-phenylpropanoate;oxalic acid
CID 46867571
tert-butyl 3-phenyl-2-(propan-2-ylamino)propanoate
CID 166781222

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide?
The IUPAC name of N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide (CID 46868396) is N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide.
What is the SMILES notation for N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide?
The canonical SMILES for N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide?
The InChIKey is BKLZBAVWMNCYCX-IGCAKMCNSA-N. The full InChI is InChI=1S/C20H23NO3/c1-20(2,3)24-19(22)18(14-16-10-6-4-7-11-16)21(23)15-17-12-8-5-9-13-17/h4-13,15,18H,14H2,1-3H3/b21-15-/t18-/m0/s1.
What are the key properties of N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide?
N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide has a molecular weight of 325.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]-1-phenylmethanimine oxide is sourced from PubChem (CID 46868396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).