[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate

C17H21NO6 — CID 98082679

IUPAC[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H](NC(C)=O)C(C(C)=O)C(C)=O)ccc1OC(C)=O
InChIInChI=1S/C17H21NO6/c1-9(19)16(10(2)20)17(18-11(3)21)13-6-7-14(24-12(4)22)15(8-13)23-5/h6-8,16-17H,1-5H3,(H,18,21)/t17-/m0/s1
InChIKeyBQOQAEHUAWHFAG-KRWDZBQOSA-N
MW335.36 g/mol
LogP1.59
Rot. Bonds7

About [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate

[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate (PubChem CID 98082679) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate
PubChem CID98082679
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate
SMILESCOc1cc([C@H](NC(C)=O)C(C(C)=O)C(C)=O)ccc1OC(C)=O
InChIInChI=1S/C17H21NO6/c1-9(19)16(10(2)20)17(18-11(3)21)13-6-7-14(24-12(4)22)15(8-13)23-5/h6-8,16-17H,1-5H3,(H,18,21)/t17-/m0/s1
InChIKeyBQOQAEHUAWHFAG-KRWDZBQOSA-N
XLogP1.59
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-[(1S,2R)-1-acetamido-2-methyl-3-oxo-3-phenylpropyl]-2-methoxyphenyl] acetate
CID 10737819
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
[4-[(1R)-1-amino-2,2-dimethylpropyl]-2-methoxyphenyl] acetate
CID 171250068
N-[(1R,3S)-3-acetamido-1,3-bis(3,4-dimethoxyphenyl)propyl]acetamide
CID 14816122
methyl (2R)-2-[(S)-acetamido-(4-methoxyphenyl)methyl]-3-oxobutanoate
CID 102207453
[4-[(1S)-1,3-diaminopropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230459
[4-[(1S)-1-amino-3-fluoropropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171230487
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
[4-[(1R)-1-amino-3-methylbut-3-enyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171210902
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
[4-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171250065
ethyl (3R)-3-(4-acetyloxy-3-methoxyphenyl)-3-amino-2-fluoropropanoate
CID 171243336

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate (CID 98082679) is [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate is COc1cc([C@H](NC(C)=O)C(C(C)=O)C(C)=O)ccc1OC(C)=O.
What is the InChIKey of [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate?
The InChIKey is BQOQAEHUAWHFAG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21NO6/c1-9(19)16(10(2)20)17(18-11(3)21)13-6-7-14(24-12(4)22)15(8-13)23-5/h6-8,16-17H,1-5H3,(H,18,21)/t17-/m0/s1.
What are the key properties of [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate?
[4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate has a molecular weight of 335.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-acetamido-2-acetyl-3-oxobutyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 98082679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).