methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate

C31H47NO3 — CID 121447581

IUPACmethyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate
SMILESCCCC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)C(C)(CC(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C31H47NO3/c1-10-17-27(31(8,29(33)34-9)22-24(4)25-18-13-11-14-19-25)35-32(30(5,6)7)28(23(2)3)26-20-15-12-16-21-26/h11-16,18-21,23-24,27-28H,10,17,22H2,1-9H3
InChIKeyDQPWMMWRYGVIAE-UHFFFAOYSA-N
MW481.72 g/mol
LogP7.96
Rot. Bonds12

About methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate

methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate (PubChem CID 121447581) has the molecular formula C31H47NO3 and a molecular weight of 481.72 g/mol. Its IUPAC name is methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate
PubChem CID121447581
Molecular FormulaC31H47NO3
Molecular Weight481.72 g/mol
Exact Mass481.36
IUPAC Namemethyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate
SMILESCCCC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)C(C)(CC(C)c1ccccc1)C(=O)OC
InChIInChI=1S/C31H47NO3/c1-10-17-27(31(8,29(33)34-9)22-24(4)25-18-13-11-14-19-25)35-32(30(5,6)7)28(23(2)3)26-20-15-12-16-21-26/h11-16,18-21,23-24,27-28H,10,17,22H2,1-9H3
InChIKeyDQPWMMWRYGVIAE-UHFFFAOYSA-N
XLogP7.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.72
LogP ≤ 57.96
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

4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenol
CID 87840436
tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
CID 59132546
(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
CID 125037675
3-[methoxy-(2-methyl-1-phenylpropyl)amino]-3-methylbutanoate
CID 140706005
methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
CID 118194616
butyl 2-[(1-hydroxy-2-methylpropan-2-yl)-(2-methyl-1-phenylpropyl)amino]oxy-4-phenylpentanoate
CID 140958039
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
N-tert-butyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 58983683
methyl 2-methyl-2-[(3-methyl-1-phenylbutyl)amino]propanoate
CID 43725966
CID 132607463
CID 132607463
pentan-2-ylbenzene
CID 17627
methyl 2-ethyl-2-[(R)-hydroxy(phenyl)methyl]butanoate
CID 10561798

Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate?
The IUPAC name of methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate (CID 121447581) is methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate.
What is the SMILES notation for methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate?
The canonical SMILES for methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate is CCCC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)C(C)(CC(C)c1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate?
The InChIKey is DQPWMMWRYGVIAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H47NO3/c1-10-17-27(31(8,29(33)34-9)22-24(4)25-18-13-11-14-19-25)35-32(30(5,6)7)28(23(2)3)26-20-15-12-16-21-26/h11-16,18-21,23-24,27-28H,10,17,22H2,1-9H3.
What are the key properties of methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate?
methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate has a molecular weight of 481.72 g/mol, XLogP of 7.96, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate is sourced from PubChem (CID 121447581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).