methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate

C12H13NO3 — CID 116684991

IUPACmethyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccccc1O
InChIInChI=1S/C12H13NO3/c1-3-8-13-11(12(15)16-2)9-6-4-5-7-10(9)14/h1,4-7,11,13-14H,8H2,2H3
InChIKeyWOYZREKTKNVHCA-UHFFFAOYSA-N
MW219.24 g/mol
LogP0.83
Rot. Bonds4

About methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate

methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 116684991) has the molecular formula C12H13NO3 and a molecular weight of 219.24 g/mol. Its IUPAC name is methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate
PubChem CID116684991
Molecular FormulaC12H13NO3
Molecular Weight219.24 g/mol
Exact Mass219.09
IUPAC Namemethyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccccc1O
InChIInChI=1S/C12H13NO3/c1-3-8-13-11(12(15)16-2)9-6-4-5-7-10(9)14/h1,4-7,11,13-14H,8H2,2H3
InChIKeyWOYZREKTKNVHCA-UHFFFAOYSA-N
XLogP0.83
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62353700
methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 62365461
methyl 2-formamido-2-(2-hydroxyphenyl)acetate
CID 10125158
methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62352935
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 62366681
ethyl 2-(2-hydroxyphenyl)-2-(propylamino)acetate
CID 116684887
methyl 2-(1,5-dimethylpyrazol-4-yl)-2-(prop-2-ynylamino)acetate
CID 79583513
methyl 2-(2-chlorophenyl)-2-(ethylamino)acetate;hydrochloride
CID 141289381
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
2-(2-hydroxyphenyl)-2-(2-methoxyethylamino)acetamide
CID 116684995
2-(ethylamino)-2-(2-hydroxyphenyl)acetamide
CID 116684884

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate (CID 116684991) is methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OC)c1ccccc1O.
What is the InChIKey of methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is WOYZREKTKNVHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO3/c1-3-8-13-11(12(15)16-2)9-6-4-5-7-10(9)14/h1,4-7,11,13-14H,8H2,2H3.
What are the key properties of methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate?
methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 219.24 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 116684991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).