[4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride

C13H18ClNO3 — CID 171214108

IUPAC[4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H](N)C2CCC2)cc1O.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-8(15)17-12-6-5-10(7-11(12)16)13(14)9-3-2-4-9;/h5-7,9,13,16H,2-4,14H2,1H3;1H/t13-;/m1./s1
InChIKeyANJAXDMARLBRDA-BTQNPOSSSA-N
MW271.74 g/mol
LogP2.54
Rot. Bonds3

About [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride

[4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride (PubChem CID 171214108) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride
PubChem CID171214108
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Name[4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride
SMILESCC(=O)Oc1ccc([C@H](N)C2CCC2)cc1O.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-8(15)17-12-6-5-10(7-11(12)16)13(14)9-3-2-4-9;/h5-7,9,13,16H,2-4,14H2,1H3;1H/t13-;/m1./s1
InChIKeyANJAXDMARLBRDA-BTQNPOSSSA-N
XLogP2.54
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-1-amino-2-cyclopropylethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214100
5-[(S)-amino(cyclohexyl)methyl]-2-methoxyphenol
CID 171218830
5-[(R)-amino(cyclopropyl)methyl]-2-methoxyphenol
CID 55254634
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
[4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171251053
[4-[(1R)-1,3-diaminopropyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214079
[4-[(1R)-1-aminobutyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171214090
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
2-amino-5-[amino(cyclobutyl)methyl]phenol
CID 130061977
[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754
4-[(R)-amino(cyclopentyl)methyl]benzene-1,2-diol
CID 131343814
[4-[(R)-amino(cyclopropyl)methyl]phenyl] acetate
CID 171209811

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride (CID 171214108) is [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride is CC(=O)Oc1ccc([C@H](N)C2CCC2)cc1O.Cl.
What is the InChIKey of [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride?
The InChIKey is ANJAXDMARLBRDA-BTQNPOSSSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-8(15)17-12-6-5-10(7-11(12)16)13(14)9-3-2-4-9;/h5-7,9,13,16H,2-4,14H2,1H3;1H/t13-;/m1./s1.
What are the key properties of [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride?
[4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino(cyclobutyl)methyl]-2-hydroxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171214108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).