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

C22H34ClNO8 — CID 154477580

IUPAC[2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate
SMILESCNCCC(O[Cl+3]([O-])([O-])[O-])c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1
InChIInChI=1S/C22H34ClNO8/c1-21(2,3)13-19(25)30-17-9-8-15(16(10-11-24-7)32-23(27,28)29)12-18(17)31-20(26)14-22(4,5)6/h8-9,12,16,24H,10-11,13-14H2,1-7H3
InChIKeyKBDIXIXEXFVWED-UHFFFAOYSA-N
MW475.97 g/mol
LogP0.93
Rot. Bonds10

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

[2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate (PubChem CID 154477580) has the molecular formula C22H34ClNO8 and a molecular weight of 475.97 g/mol. Its IUPAC name is [2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate.

Molecular Properties

Compound Name[2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate
PubChem CID154477580
Molecular FormulaC22H34ClNO8
Molecular Weight475.97 g/mol
Exact Mass475.20
IUPAC Name[2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate
SMILESCNCCC(O[Cl+3]([O-])([O-])[O-])c1ccc(OC(=O)CC(C)(C)C)c(OC(=O)CC(C)(C)C)c1
InChIInChI=1S/C22H34ClNO8/c1-21(2,3)13-19(25)30-17-9-8-15(16(10-11-24-7)32-23(27,28)29)12-18(17)31-20(26)14-22(4,5)6/h8-9,12,16,24H,10-11,13-14H2,1-7H3
InChIKeyKBDIXIXEXFVWED-UHFFFAOYSA-N
XLogP0.93
TPSA143.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.97
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,3-dimethylbutanoyloxy)-4-[1-hydroxy-2-(methylamino)propyl]phenyl] 3,3-dimethylbutanoate
CID 70463268
[4-[(1R)-2-(tert-butylamino)-1-hydroxyethyl]-2-(3,3-dimethylbutanoyloxy)phenyl] 3,3-dimethylbutanoate
CID 90679687
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(3,3-dimethylbutanoyloxy)-4-methylpentanoic acid
CID 66943055
(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
[2-chloro-4-(trifluoromethyl)phenyl] 3,3-dimethylbutanoate
CID 90868666
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-5-(2,2-dimethylpropoxycarbonyloxy)-4-methylpentanoic acid
CID 66944141
(2S)-2-amino-3-[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]-4-methyl-5-propan-2-yloxycarbonyloxyhexanoic acid
CID 66950779
methyl (4S)-2-amino-2-[[3,4-bis(3,3-dimethylbutanoyloxy)phenyl]methyl]-4-(2-methylpropanoyloxy)pentanoate
CID 91600244
[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
1-(3-tert-butyl-4-methoxyphenyl)-3-(methylamino)propan-1-ol
CID 112510511

Frequently Asked Questions

What is the IUPAC name of [2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate?
The IUPAC name of [2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate (CID 154477580) is [2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate.
What is the SMILES notation for [2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate?
The canonical SMILES for [2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate is CNCCC(O[Cl+3]([O-])([O-])[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-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate?
The InChIKey is KBDIXIXEXFVWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34ClNO8/c1-21(2,3)13-19(25)30-17-9-8-15(16(10-11-24-7)32-23(27,28)29)12-18(17)31-20(26)14-22(4,5)6/h8-9,12,16,24H,10-11,13-14H2,1-7H3.
What are the key properties of [2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate?
[2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate has a molecular weight of 475.97 g/mol, XLogP of 0.93, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3-dimethylbutanoyloxy)-4-[3-(methylamino)-1-perchloryloxypropyl]phenyl] 3,3-dimethylbutanoate is sourced from PubChem (CID 154477580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).