methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate

C13H14FNO2 — CID 62365461

IUPACmethyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccc(F)cc1C
InChIInChI=1S/C13H14FNO2/c1-4-7-15-12(13(16)17-3)11-6-5-10(14)8-9(11)2/h1,5-6,8,12,15H,7H2,2-3H3
InChIKeyBRPGOTTVOJFVCY-UHFFFAOYSA-N
MW235.26 g/mol
LogP1.57
Rot. Bonds4

About methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate

methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 62365461) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
PubChem CID62365461
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Namemethyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccc(F)cc1C
InChIInChI=1S/C13H14FNO2/c1-4-7-15-12(13(16)17-3)11-6-5-10(14)8-9(11)2/h1,5-6,8,12,15H,7H2,2-3H3
InChIKeyBRPGOTTVOJFVCY-UHFFFAOYSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl 2-(4-bromo-2-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62352935
methyl 2-(3-azidopropylamino)-2-(4-fluoro-2-methylphenyl)acetate
CID 66189317
methyl (2S)-2-(4-fluoro-2-methylphenyl)-2-hydroxyacetate
CID 129367520
methyl 2-(2-hydroxyphenyl)-2-(prop-2-ynylamino)acetate
CID 116684991
methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
2-(4-fluoro-2-methylphenyl)-2-(propylamino)acetamide
CID 62134138
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 114453703
methyl 2-(2-bromoanilino)-2-(4-fluoro-2-methylphenyl)acetate
CID 62134309
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 65096642
methyl 2-(2-bromo-4,5-dimethoxyphenyl)-2-(prop-2-ynylamino)acetate
CID 62366681
methyl 2-(2,4-difluorophenyl)-2-(2,2,2-trifluoroethylamino)acetate
CID 54892520

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate (CID 62365461) is methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OC)c1ccc(F)cc1C.
What is the InChIKey of methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is BRPGOTTVOJFVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-4-7-15-12(13(16)17-3)11-6-5-10(14)8-9(11)2/h1,5-6,8,12,15H,7H2,2-3H3.
What are the key properties of methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate?
methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 235.26 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-fluoro-2-methylphenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 62365461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).