[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate

C22H35NO5 — CID 70463268

IUPAC[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate
SMILESCNC(C)C(O)c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1
InChIInChI=1S/C22H35NO5/c1-14(23-8)20(26)15-9-10-16(27-18(24)12-21(2,3)4)17(11-15)28-19(25)13-22(5,6)7/h9-11,14,20,23,26H,12-13H2,1-8H3
InChIKeyGWFVHUGXKVNLSK-UHFFFAOYSA-N
MW393.52 g/mol
LogP4.01
Rot. Bonds7

About [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate

[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate (PubChem CID 70463268) has the molecular formula C22H35NO5 and a molecular weight of 393.52 g/mol. Its IUPAC name is [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate
PubChem CID70463268
Molecular FormulaC22H35NO5
Molecular Weight393.52 g/mol
Exact Mass393.25
IUPAC Name[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate
SMILESCNC(C)C(O)c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1
InChIInChI=1S/C22H35NO5/c1-14(23-8)20(26)15-9-10-16(27-18(24)12-21(2,3)4)17(11-15)28-19(25)13-22(5,6)7/h9-11,14,20,23,26H,12-13H2,1-8H3
InChIKeyGWFVHUGXKVNLSK-UHFFFAOYSA-N
XLogP4.01
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 54.01
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

[4-[2-(tert-butylamino)-1-hydroxypropyl]-2-(3-methylbutanoyloxy)phenyl] 3-methylbutanoate;hydrochloride
CID 70552688
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
[2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate
CID 154477580
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055
[4-(2-amino-1-hydroxy-3,3-dimethylbutyl)-2-(3-methylpentanoyloxy)phenyl] 3-methylpentanoate;hydrochloride
CID 70553091
(2S)-2-amino-5-benzoyloxy-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]hexanoic acid
CID 66944031
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66950779
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66944141
(2-acetyloxyphenyl) 3,3-dimethylbutanoate
CID 90024307
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-(4-methylpentanoyloxy)hexanoic acid
CID 66948977
[4-[(Z)-2,3-diamino-3-oxoprop-1-enyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 163437891
[4-[3-[3,4-bis(2,2-dimethylpropanoyloxy)phenyl]-1,3-bis(methylamino)-2-oxopropyl]-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70624030

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate (CID 70463268) is [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate is CNC(C)C(O)c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1.
What is the InChIKey of [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate?
The InChIKey is GWFVHUGXKVNLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO5/c1-14(23-8)20(26)15-9-10-16(27-18(24)12-21(2,3)4)17(11-15)28-19(25)13-22(5,6)7/h9-11,14,20,23,26H,12-13H2,1-8H3.
What are the key properties of [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate?
[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate has a molecular weight of 393.52 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 70463268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).