[1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate

C20H29NO6 — CID 91384573

IUPAC[1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)OON1CCC(COc2ccccc2C(C)(C)C)C1
InChIInChI=1S/C20H29NO6/c1-14(25-15(2)22)19(23)26-27-21-11-10-16(12-21)13-24-18-9-7-6-8-17(18)20(3,4)5/h6-9,14,16H,10-13H2,1-5H3
InChIKeyXGTKNTNCSBWTQT-UHFFFAOYSA-N
MW379.45 g/mol
LogP3.03
Rot. Bonds7

About [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate

[1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate (PubChem CID 91384573) has the molecular formula C20H29NO6 and a molecular weight of 379.45 g/mol. Its IUPAC name is [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate
PubChem CID91384573
Molecular FormulaC20H29NO6
Molecular Weight379.45 g/mol
Exact Mass379.20
IUPAC Name[1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate
SMILESCC(=O)OC(C)C(=O)OON1CCC(COc2ccccc2C(C)(C)C)C1
InChIInChI=1S/C20H29NO6/c1-14(25-15(2)22)19(23)26-27-21-11-10-16(12-21)13-24-18-9-7-6-8-17(18)20(3,4)5/h6-9,14,16H,10-13H2,1-5H3
InChIKeyXGTKNTNCSBWTQT-UHFFFAOYSA-N
XLogP3.03
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.45
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-tert-butylphenoxy)methyl]-1-methylpyrrolidine
CID 143793227
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetamide
CID 70878278
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-2-oxoacetic acid
CID 59577070
2-[4-[(2-tert-butylphenoxy)methyl]piperidin-1-yl]-N-methoxy-2-oxoacetamide
CID 59577125
3-[(2-tert-butyl-4-fluorophenoxy)methyl]-1-[(2-methylpropan-2-yl)oxy]pyrrolidine
CID 126490330
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(2-tert-butylphenoxy)ethanone
CID 119411568
tert-butyl 3-[[2-(trifluoromethyl)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 24902819
1-(4-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 92922616
2-[3-[(2-tert-butylphenoxy)methyl]azetidin-1-yl]-6-methylpyrimidine-4-carboxylic acid
CID 170364036
2-[1-[2-(2-tert-butylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 56813572
1-(3-aminopiperidin-1-yl)-2-(2-tert-butylphenoxy)ethanone
CID 119379721
3-[(2-tert-butylphenoxy)methyl]azetidine
CID 59577199

Frequently Asked Questions

What is the IUPAC name of [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate?
The IUPAC name of [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate (CID 91384573) is [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate.
What is the SMILES notation for [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate?
The canonical SMILES for [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate is CC(=O)OC(C)C(=O)OON1CCC(COc2ccccc2C(C)(C)C)C1.
What is the InChIKey of [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate?
The InChIKey is XGTKNTNCSBWTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO6/c1-14(25-15(2)22)19(23)26-27-21-11-10-16(12-21)13-24-18-9-7-6-8-17(18)20(3,4)5/h6-9,14,16H,10-13H2,1-5H3.
What are the key properties of [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate?
[1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate has a molecular weight of 379.45 g/mol, XLogP of 3.03, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[(2-tert-butylphenoxy)methyl]pyrrolidin-1-yl]peroxy-1-oxopropan-2-yl] acetate is sourced from PubChem (CID 91384573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).