[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate

C13H13NO3S — CID 171233745

IUPAC[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)c2ccsc2)cc1O
InChIInChI=1S/C13H13NO3S/c1-8(15)17-12-3-2-9(6-11(12)16)13(14)10-4-5-18-7-10/h2-7,13,16H,14H2,1H3/t13-/m1/s1
InChIKeyLRXDPMUOFXHRQZ-CYBMUJFWSA-N
MW263.32 g/mol
LogP2.43
Rot. Bonds3

About [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate

[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate (PubChem CID 171233745) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate.

Molecular Properties

Compound Name[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate
PubChem CID171233745
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Name[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate
SMILESCC(=O)Oc1ccc([C@@H](N)c2ccsc2)cc1O
InChIInChI=1S/C13H13NO3S/c1-8(15)17-12-3-2-9(6-11(12)16)13(14)10-4-5-18-7-10/h2-7,13,16H,14H2,1H3/t13-/m1/s1
InChIKeyLRXDPMUOFXHRQZ-CYBMUJFWSA-N
XLogP2.43
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 52.43
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

5-[(S)-amino(thiophen-3-yl)methyl]-2-methoxyphenol;hydrochloride
CID 171199311
[4-[(R)-amino(thiophen-3-yl)methyl]phenyl] acetate;hydrochloride
CID 171229424
[4-[(R)-amino-[4-(trifluoromethoxy)phenyl]methyl]-2-hydroxyphenyl] acetate
CID 171251058
[4-[(1R)-1-amino-2-hydroxyethyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233758
[4-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxyphenyl] acetate
CID 171244321
[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-[(S)-amino(thiophen-3-yl)methyl]-2-fluorophenol
CID 171198764
[4-[(1S)-1-amino-2-cyanoethyl]-2-hydroxyphenyl] acetate
CID 171260177
[4-[(1S)-1-amino-4-methylpentyl]-2-hydroxyphenyl] acetate;hydrochloride
CID 171233754
[4-(1,2-dihydroxyethyl)-2-hydroxyphenyl] acetate
CID 118508669

Frequently Asked Questions

What is the IUPAC name of [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate?
The IUPAC name of [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate (CID 171233745) is [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate.
What is the SMILES notation for [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate?
The canonical SMILES for [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate is CC(=O)Oc1ccc([C@@H](N)c2ccsc2)cc1O.
What is the InChIKey of [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate?
The InChIKey is LRXDPMUOFXHRQZ-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-8(15)17-12-3-2-9(6-11(12)16)13(14)10-4-5-18-7-10/h2-7,13,16H,14H2,1H3/t13-/m1/s1.
What are the key properties of [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate?
[4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate has a molecular weight of 263.32 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(R)-amino(thiophen-3-yl)methyl]-2-hydroxyphenyl] acetate is sourced from PubChem (CID 171233745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).