[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

C22H25NO6 — CID 20535427

IUPAC[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1OC(C)=O.c1ccc2c(c1)O2
InChIInChI=1S/C16H21NO5.C6H4O/c1-10(18)21-14-7-6-12(8-15(14)22-11(2)19)13(20)9-17-16(3,4)5;1-2-4-6-5(3-1)7-6/h6-8,17H,9H2,1-5H3;1-4H
InChIKeyWEPZSZGHTRVFSH-UHFFFAOYSA-N
MW399.44 g/mol
LogP3.90
Rot. Bonds5

About [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene

[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 20535427) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID20535427
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
SMILESCC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1OC(C)=O.c1ccc2c(c1)O2
InChIInChI=1S/C16H21NO5.C6H4O/c1-10(18)21-14-7-6-12(8-15(14)22-11(2)19)13(20)9-17-16(3,4)5;1-2-4-6-5(3-1)7-6/h6-8,17H,9H2,1-5H3;1-4H
InChIKeyWEPZSZGHTRVFSH-UHFFFAOYSA-N
XLogP3.90
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
CID 54457261
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
CID 20535369
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
CID 88754707
2-(tert-butylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 82101698
2-(tert-butylamino)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 116588961
[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate
CID 13080807
[4-[2-(tert-butylamino)acetyl]-2-docosa-5,13-dienoyloxyphenyl] docosa-5,13-dienoate
CID 54558238
[2-acetyloxy-4-[(tert-butylamino)carbamoyl]phenyl] acetate
CID 134102316
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
[2-acetyloxy-4-[benzamido(tert-butyl)carbamoyl]phenyl] acetate
CID 134114626
N-tert-butyldibenzo-p-dioxin-2-carboxamide
CID 101091917

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene (CID 20535427) is [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is CC(=O)Oc1ccc(C(=O)CNC(C)(C)C)cc1OC(C)=O.c1ccc2c(c1)O2.
What is the InChIKey of [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is WEPZSZGHTRVFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5.C6H4O/c1-10(18)21-14-7-6-12(8-15(14)22-11(2)19)13(20)9-17-16(3,4)5;1-2-4-6-5(3-1)7-6/h6-8,17H,9H2,1-5H3;1-4H.
What are the key properties of [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene?
[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 399.44 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 20535427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).