[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate

C23H27NO5 — CID 13080807

IUPAC[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate
SMILESCC(=O)OCc1cc(C(=O)CNC(C)(C)C)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C23H27NO5/c1-15-8-6-7-9-19(15)22(27)29-21-11-10-17(12-18(21)14-28-16(2)25)20(26)13-24-23(3,4)5/h6-12,24H,13-14H2,1-5H3
InChIKeyUYMBKXNAXUEXTJ-UHFFFAOYSA-N
MW397.47 g/mol
LogP3.85
Rot. Bonds7

About [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate

[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate (PubChem CID 13080807) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate
PubChem CID13080807
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate
SMILESCC(=O)OCc1cc(C(=O)CNC(C)(C)C)ccc1OC(=O)c1ccccc1C
InChIInChI=1S/C23H27NO5/c1-15-8-6-7-9-19(15)22(27)29-21-11-10-17(12-18(21)14-28-16(2)25)20(26)13-24-23(3,4)5/h6-12,24H,13-14H2,1-5H3
InChIKeyUYMBKXNAXUEXTJ-UHFFFAOYSA-N
XLogP3.85
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 2-methylbenzoate
CID 70553940
[2-acetyloxy-4-[2-(tert-butylamino)acetyl]phenyl] acetate;7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 20535427
[4-[2-(tert-butylamino)acetyl]-2-(4-tert-butylbenzoyl)oxyphenyl] 4-tert-butylbenzoate
CID 20535369
2-(tert-butylamino)-1-(3,4-dimethylphenyl)ethanone
CID 82101251
[2-(acetyloxymethyl)-4-(2-amino-3,3-dimethylbutanoyl)phenyl] 4-methylbenzoate
CID 70553359
[4-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate
CID 54457261
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] benzoate;methanesulfonic acid;hydrate
CID 88753442
[5-[2-(tert-butylamino)acetyl]-2-(4-methylphenoxy)phenyl] acetate;methanesulfonic acid
CID 88754707
(5-acetyl-2-methoxyphenyl)methyl 2,3-dimethylbenzoate
CID 2425031
2-(tert-butylamino)-1-(3,5-dimethylphenyl)ethanone
CID 116588763
ethane;(2-methylphenyl)methyl acetate
CID 143177732
(2-acetyloxyphenyl)methyl acetate
CID 10889107

Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate?
The IUPAC name of [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate (CID 13080807) is [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate.
What is the SMILES notation for [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate?
The canonical SMILES for [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate is CC(=O)OCc1cc(C(=O)CNC(C)(C)C)ccc1OC(=O)c1ccccc1C.
What is the InChIKey of [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate?
The InChIKey is UYMBKXNAXUEXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15-8-6-7-9-19(15)22(27)29-21-11-10-17(12-18(21)14-28-16(2)25)20(26)13-24-23(3,4)5/h6-12,24H,13-14H2,1-5H3.
What are the key properties of [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate?
[2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate has a molecular weight of 397.47 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-4-[2-(tert-butylamino)acetyl]phenyl] 2-methylbenzoate is sourced from PubChem (CID 13080807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).