[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate

C13H17NO3 — CID 171214119

IUPAC[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
SMILESC=CCC[C@@H](N)c1ccc(OC(C)=O)c(O)c1
InChIInChI=1S/C13H17NO3/c1-3-4-5-11(14)10-6-7-13(12(16)8-10)17-9(2)15/h3,6-8,11,16H,1,4-5,14H2,2H3/t11-/m1/s1
InChIKeyFWPVVZWELIBRMM-LLVKDONJSA-N
MW235.28 g/mol
LogP2.28
Rot. Bonds5

About [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate

[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate (PubChem CID 171214119) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
PubChem CID171214119
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
SMILESC=CCC[C@@H](N)c1ccc(OC(C)=O)c(O)c1
InChIInChI=1S/C13H17NO3/c1-3-4-5-11(14)10-6-7-13(12(16)8-10)17-9(2)15/h3,6-8,11,16H,1,4-5,14H2,2H3/t11-/m1/s1
InChIKeyFWPVVZWELIBRMM-LLVKDONJSA-N
XLogP2.28
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
[4-[(1R)-1-amino-2-cyclopropylethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214100
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669
4-[(1R)-1-aminopent-4-enyl]-2-bromophenol
CID 171204295
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-2-hydroxyphenyl] acetate
CID 171244331

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate (CID 171214119) is [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate is C=CCC[C@@H](N)c1ccc(OC(C)=O)c(O)c1.
What is the InChIKey of [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate?
The InChIKey is FWPVVZWELIBRMM-LLVKDONJSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-4-5-11(14)10-6-7-13(12(16)8-10)17-9(2)15/h3,6-8,11,16H,1,4-5,14H2,2H3/t11-/m1/s1.
What are the key properties of [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate?
[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate has a molecular weight of 235.28 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 171214119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).