[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate

C17H21NO7 — CID 166690540

IUPAC[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](CN(C)C(C)=O)OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C17H21NO7/c1-10(19)18(5)9-17(25-13(4)22)14-6-7-15(23-11(2)20)16(8-14)24-12(3)21/h6-8,17H,9H2,1-5H3/t17-/m0/s1
InChIKeyQPPHUGVUCDFOJG-KRWDZBQOSA-N
MW351.36 g/mol
LogP1.62
Rot. Bonds6

About [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate

[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate (PubChem CID 166690540) has the molecular formula C17H21NO7 and a molecular weight of 351.36 g/mol. Its IUPAC name is [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate
PubChem CID166690540
Molecular FormulaC17H21NO7
Molecular Weight351.36 g/mol
Exact Mass351.13
IUPAC Name[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@H](CN(C)C(C)=O)OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C17H21NO7/c1-10(19)18(5)9-17(25-13(4)22)14-6-7-15(23-11(2)20)16(8-14)24-12(3)21/h6-8,17H,9H2,1-5H3/t17-/m0/s1
InChIKeyQPPHUGVUCDFOJG-KRWDZBQOSA-N
XLogP1.62
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-acetamido-1-acetyloxyethyl)-2-acetyloxyphenyl] acetate
CID 539820
[2-acetyloxy-4-(1-amino-1-oxobutan-2-yl)phenyl] acetate
CID 139641545
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
2-bromo-2-(3,4-diacetyloxyphenyl)acetic acid
CID 14050771
[2-acetyloxy-4-[cyano(hydroxy)methyl]phenyl] acetate
CID 154122204
[4-(3-acetyloxy-1,3-dibromopropyl)-2-methoxyphenyl] acetate
CID 100971538
[2-acetyloxy-4-[1-acetyloxy-2-(5,6,7,8-tetramethoxy-3-methyl-4-oxochromen-2-yl)ethyl]phenyl] acetate
CID 536880
[4-[(1R)-1-acetyloxypropyl]phenyl] acetate
CID 42612647
[2-methoxy-4-(1,3,3-tribromopropyl)phenyl] acetate
CID 100971541
[5-[(1R)-1-amino-2-hydroxyethyl]-2-methoxyphenyl] acetate
CID 66514971
[4-[1-acetyloxy-2-(tert-butylamino)ethyl]-2-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;methanesulfonic acid
CID 88754227
[(1R)-1-naphthalen-2-ylpropyl] acetate
CID 58079221

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate?
The IUPAC name of [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate (CID 166690540) is [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate.
What is the SMILES notation for [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate?
The canonical SMILES for [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate is CC(=O)Oc1ccc([C@H](CN(C)C(C)=O)OC(C)=O)cc1OC(C)=O.
What is the InChIKey of [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate?
The InChIKey is QPPHUGVUCDFOJG-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H21NO7/c1-10(19)18(5)9-17(25-13(4)22)14-6-7-15(23-11(2)20)16(8-14)24-12(3)21/h6-8,17H,9H2,1-5H3/t17-/m0/s1.
What are the key properties of [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate?
[4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate has a molecular weight of 351.36 g/mol, XLogP of 1.62, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-2-[acetyl(methyl)amino]-1-acetyloxyethyl]-2-acetyloxyphenyl] acetate is sourced from PubChem (CID 166690540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).