[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate

C13H17NO5 — CID 170892206

IUPAC[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(N)CO)cc1OC(C)=O
InChIInChI=1S/C13H17NO5/c1-8(16)18-12-4-3-10(5-11(14)7-15)6-13(12)19-9(2)17/h3-4,6,11,15H,5,7,14H2,1-2H3
InChIKeyYSQRRDZMHSNWSS-UHFFFAOYSA-N
MW267.28 g/mol
LogP0.40
Rot. Bonds5

About [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate

[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate (PubChem CID 170892206) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
PubChem CID170892206
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(CC(N)CO)cc1OC(C)=O
InChIInChI=1S/C13H17NO5/c1-8(16)18-12-4-3-10(5-11(14)7-15)6-13(12)19-9(2)17/h3-4,6,11,15H,5,7,14H2,1-2H3
InChIKeyYSQRRDZMHSNWSS-UHFFFAOYSA-N
XLogP0.40
TPSA98.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate
CID 131699147
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70552556
[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
CID 170889343
[3-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892004
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
CID 71332482
[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 57290886
[2-acetyloxy-4-(2-hydroxyethyl)phenyl] acetate
CID 11694368
methyl (2S)-2-[[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]amino]-3-phenylpropanoate
CID 22788073
[(3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylbutanoate
CID 66950831
[(2S,3S)-3-[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl]oxybutan-2-yl] 2-methylpentanoate
CID 91289025
[4-[(2S)-2,3-diamino-3-oxopropyl]-2-propanoyloxyphenyl] propanoate
CID 24759853

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate?
The IUPAC name of [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate (CID 170892206) is [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate.
What is the SMILES notation for [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate?
The canonical SMILES for [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate is CC(=O)Oc1ccc(CC(N)CO)cc1OC(C)=O.
What is the InChIKey of [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate?
The InChIKey is YSQRRDZMHSNWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-8(16)18-12-4-3-10(5-11(14)7-15)6-13(12)19-9(2)17/h3-4,6,11,15H,5,7,14H2,1-2H3.
What are the key properties of [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate?
[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate has a molecular weight of 267.28 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate is sourced from PubChem (CID 170892206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).