[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate

C11H12N2O3 — CID 171260177

IUPAC[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)CC#N)cc1O
InChIInChI=1S/C11H12N2O3/c1-7(14)16-11-3-2-8(6-10(11)15)9(13)4-5-12/h2-3,6,9,15H,4,13H2,1H3/t9-/m0/s1
InChIKeyNFCRTTCXIGMSJF-VIFPVBQESA-N
MW220.23 g/mol
LogP1.23
Rot. Bonds3

About [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate

[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate (PubChem CID 171260177) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
PubChem CID171260177
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)CC#N)cc1O
InChIInChI=1S/C11H12N2O3/c1-7(14)16-11-3-2-8(6-10(11)15)9(13)4-5-12/h2-3,6,9,15H,4,13H2,1H3/t9-/m0/s1
InChIKeyNFCRTTCXIGMSJF-VIFPVBQESA-N
XLogP1.23
TPSA96.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
(3S)-3-amino-3-(3-hydroxy-4-methoxyphenyl)propanenitrile;hydrochloride
CID 171259831
[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-aminopent-4-enyl]-2-hydroxyphenyl] acetate
CID 171214119
[4-[(1R)-1-amino-2-cyclopropylethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214100
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
(3S)-3-amino-3-(4-amino-3-hydroxyphenyl)propanenitrile
CID 130619063
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669
[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-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate (CID 171260177) is [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc([C@@H](N)CC#N)cc1O.
What is the InChIKey of [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate?
The InChIKey is NFCRTTCXIGMSJF-VIFPVBQESA-N. The full InChI is InChI=1S/C11H12N2O3/c1-7(14)16-11-3-2-8(6-10(11)15)9(13)4-5-12/h2-3,6,9,15H,4,13H2,1H3/t9-/m0/s1.
What are the key properties of [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate?
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate has a molecular weight of 220.23 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 171260177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).