tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate

C30H45NO3 — CID 59132546

IUPACtert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
SMILESCCC(CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO3/c1-10-23(28(32)33-30(7,8)9)21-26(24-17-13-11-14-18-24)34-31(29(4,5)6)27(22(2)3)25-19-15-12-16-20-25/h11-20,22-23,26-27H,10,21H2,1-9H3
InChIKeyXEHVXIXJNQUYLZ-UHFFFAOYSA-N
MW467.69 g/mol
LogP7.92
Rot. Bonds10

About tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate

tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate (PubChem CID 59132546) has the molecular formula C30H45NO3 and a molecular weight of 467.69 g/mol. Its IUPAC name is tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
PubChem CID59132546
Molecular FormulaC30H45NO3
Molecular Weight467.69 g/mol
Exact Mass467.34
IUPAC Nametert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
SMILESCCC(CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C30H45NO3/c1-10-23(28(32)33-30(7,8)9)21-26(24-17-13-11-14-18-24)34-31(29(4,5)6)27(22(2)3)25-19-15-12-16-20-25/h11-20,22-23,26-27H,10,21H2,1-9H3
InChIKeyXEHVXIXJNQUYLZ-UHFFFAOYSA-N
XLogP7.92
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.69
LogP ≤ 57.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-methyl-2-phenylpentanoate
CID 63896641
N-tert-butyl-N-[1-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-3-phenylbutoxy]-2-methyl-1-phenylpropan-1-amine
CID 59801505
4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenol
CID 87840436
tert-butyl 2-ethyl-4-(4-hydroxyphenyl)pentanoate
CID 59893070
methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate
CID 121447581
(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
CID 125037675
N-tert-butyl-N-(1,3-diphenylbutoxy)-2,2-dimethyl-1-phosphonatopropan-1-amine
CID 140706107
butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate
CID 140958039
tert-butyl (2R)-2-(phenylmethoxymethyl)butanoate
CID 134963822
[4-[1-hydroxy-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]phenyl] 2-phenylpropanoate
CID 67438948
ditert-butyl (2S,4S)-2-butyl-4-(tritylamino)pentanedioate
CID 90367502
1-phenylpropyl 2-phenylpropanoate
CID 174489936

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate?
The IUPAC name of tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate (CID 59132546) is tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate.
What is the SMILES notation for tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate?
The canonical SMILES for tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate is CCC(CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate?
The InChIKey is XEHVXIXJNQUYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H45NO3/c1-10-23(28(32)33-30(7,8)9)21-26(24-17-13-11-14-18-24)34-31(29(4,5)6)27(22(2)3)25-19-15-12-16-20-25/h11-20,22-23,26-27H,10,21H2,1-9H3.
What are the key properties of tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate?
tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate has a molecular weight of 467.69 g/mol, XLogP of 7.92, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate is sourced from PubChem (CID 59132546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).