[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate

C12H15NO4 — CID 131699147

IUPAC[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H](N)CO)cc1C=O
InChIInChI=1S/C12H15NO4/c1-8(16)17-12-3-2-9(4-10(12)6-14)5-11(13)7-15/h2-4,6,11,15H,5,7,13H2,1H3/t11-/m0/s1
InChIKeyPIGFUAFOFXHNBH-NSHDSACASA-N
MW237.25 g/mol
LogP0.29
Rot. Bonds5

About [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate

[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate (PubChem CID 131699147) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate
PubChem CID131699147
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate
SMILESCC(=O)Oc1ccc(C[C@H](N)CO)cc1C=O
InChIInChI=1S/C12H15NO4/c1-8(16)17-12-3-2-9(4-10(12)6-14)5-11(13)7-15/h2-4,6,11,15H,5,7,13H2,1H3/t11-/m0/s1
InChIKeyPIGFUAFOFXHNBH-NSHDSACASA-N
XLogP0.29
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-acetyloxy-4-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892206
[3-(2-amino-3-hydroxypropyl)phenyl] acetate
CID 170892004
[4-(2-amino-3-hydroxypropyl)-2-(2,2-dimethylpropanoyloxy)phenyl] 2,2-dimethylpropanoate
CID 70552556
[4-(2-aminobutyl)-2-ethoxyphenyl] acetate
CID 170889343
2-amino-3-(4-formyl-3-formyloxyphenyl)propanoic acid
CID 88907997
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
methyl 3-(4-acetyloxy-3-methoxyphenyl)-2-aminopropanoate
CID 170883282
[4-(2,3-dihydroxypropyl)-2-methoxyphenyl] acetate
CID 71332482
[4-(chloromethyl)-2-ethenylphenyl] acetate
CID 66808261
[(2S)-2-amino-3-(3,4-diacetyloxyphenyl)propanoyl] (2S)-2-amino-4-methylpentanoate
CID 57290886
2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propan-1-ol
CID 170892877
(4-formyl-2,3-dimethylphenyl) acetate
CID 88936009

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate?
The IUPAC name of [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate (CID 131699147) is [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate.
What is the SMILES notation for [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate?
The canonical SMILES for [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate is CC(=O)Oc1ccc(C[C@H](N)CO)cc1C=O.
What is the InChIKey of [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate?
The InChIKey is PIGFUAFOFXHNBH-NSHDSACASA-N. The full InChI is InChI=1S/C12H15NO4/c1-8(16)17-12-3-2-9(4-10(12)6-14)5-11(13)7-15/h2-4,6,11,15H,5,7,13H2,1H3/t11-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate?
[4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate has a molecular weight of 237.25 g/mol, XLogP of 0.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-hydroxypropyl]-2-formylphenyl] acetate is sourced from PubChem (CID 131699147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).