[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate

C23H37NO5 — CID 13080840

IUPAC[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1cc(C(O)CNC(C)(C)C)ccc1OC(=O)CC(C)C
InChIInChI=1S/C23H37NO5/c1-15(2)10-21(26)28-14-18-12-17(19(25)13-24-23(5,6)7)8-9-20(18)29-22(27)11-16(3)4/h8-9,12,15-16,19,24-25H,10-11,13-14H2,1-7H3
InChIKeyQPYGOLDTQIZJIS-UHFFFAOYSA-N
MW407.55 g/mol
LogP4.15
Rot. Bonds10

About [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate (PubChem CID 13080840) has the molecular formula C23H37NO5 and a molecular weight of 407.55 g/mol. Its IUPAC name is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate.

Molecular Properties

Compound Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
PubChem CID13080840
Molecular FormulaC23H37NO5
Molecular Weight407.55 g/mol
Exact Mass407.27
IUPAC Name[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate
SMILESCC(C)CC(=O)OCc1cc(C(O)CNC(C)(C)C)ccc1OC(=O)CC(C)C
InChIInChI=1S/C23H37NO5/c1-15(2)10-21(26)28-14-18-12-17(19(25)13-24-23(5,6)7)8-9-20(18)29-22(27)11-16(3)4/h8-9,12,15-16,19,24-25H,10-11,13-14H2,1-7H3
InChIKeyQPYGOLDTQIZJIS-UHFFFAOYSA-N
XLogP4.15
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.55
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(4-methylphenoxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70551778
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553089
[2-acetyloxy-3-[[2-acetyloxy-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl]-5-[2-(tert-butylamino)-1-hydroxyethyl]phenyl]methyl acetate
CID 102021935
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl] 1,3-dimethylcyclobutane-1-carboxylate
CID 54071345
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl]methyl 2-phenoxyacetate
CID 54120830
(1R)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479748
(1S)-2-(tert-butylamino)-1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanol
CID 125479745
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 7,7-dimethyloctanoate
CID 54402014
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] dodecanoate;hydrochloride
CID 70554518
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenyl] hydrogen sulfate
CID 46780103
[4-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl] 1-methylcyclopropane-1-carboxylate;hydrochloride
CID 70552120

Frequently Asked Questions

What is the IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate?
The IUPAC name of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate (CID 13080840) is [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate.
What is the SMILES notation for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate?
The canonical SMILES for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate is CC(C)CC(=O)OCc1cc(C(O)CNC(C)(C)C)ccc1OC(=O)CC(C)C.
What is the InChIKey of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate?
The InChIKey is QPYGOLDTQIZJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37NO5/c1-15(2)10-21(26)28-14-18-12-17(19(25)13-24-23(5,6)7)8-9-20(18)29-22(27)11-16(3)4/h8-9,12,15-16,19,24-25H,10-11,13-14H2,1-7H3.
What are the key properties of [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate?
[5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate has a molecular weight of 407.55 g/mol, XLogP of 4.15, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(tert-butylamino)-1-hydroxyethyl]-2-(3-methylbutanoyloxy)phenyl]methyl 3-methylbutanoate is sourced from PubChem (CID 13080840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).