methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate

C13H14FNO3 — CID 65096642

IUPACmethyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H14FNO3/c1-4-7-15-12(13(16)18-3)9-5-6-11(17-2)10(14)8-9/h1,5-6,8,12,15H,7H2,2-3H3
InChIKeyFQKMNEGAAGOBPA-UHFFFAOYSA-N
MW251.26 g/mol
LogP1.27
Rot. Bonds5

About methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate

methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate (PubChem CID 65096642) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
PubChem CID65096642
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Namemethyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate
SMILESC#CCNC(C(=O)OC)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H14FNO3/c1-4-7-15-12(13(16)18-3)9-5-6-11(17-2)10(14)8-9/h1,5-6,8,12,15H,7H2,2-3H3
InChIKeyFQKMNEGAAGOBPA-UHFFFAOYSA-N
XLogP1.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(3,4-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 62355526
ethyl 2-(3-fluoro-4-methylphenyl)-2-(prop-2-ynylamino)acetate
CID 63648457
2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetonitrile
CID 65096153
ethyl 2-(3-fluoro-4-methoxyphenyl)-2-(2-methoxyethylamino)acetate
CID 65096691
methyl (2S)-2-amino-2-(3-fluoro-4-methoxyphenyl)acetate
CID 171201488
2-(3-fluoro-4-methoxyphenyl)-2-(methylamino)acetamide
CID 65096535
methyl 2-(2,5-difluorophenyl)-2-(prop-2-ynylamino)acetate
CID 55063341
methyl 2-(3-chloro-5-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 114453703
ethyl 2-(3-chloro-4-fluorophenyl)-2-(prop-2-ynylamino)acetate
CID 81145682
methyl 2-(3,4-difluorophenyl)-2-(ethylamino)acetate
CID 60787024
methyl 2-(3,4-dimethoxyphenyl)-2-(ethylamino)acetate
CID 60788044
methyl 2-(3-fluoro-4-methoxyphenyl)pentanoate
CID 112508521

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate?
The IUPAC name of methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate (CID 65096642) is methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate.
What is the SMILES notation for methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate?
The canonical SMILES for methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate is C#CCNC(C(=O)OC)c1ccc(OC)c(F)c1.
What is the InChIKey of methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate?
The InChIKey is FQKMNEGAAGOBPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-4-7-15-12(13(16)18-3)9-5-6-11(17-2)10(14)8-9/h1,5-6,8,12,15H,7H2,2-3H3.
What are the key properties of methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate?
methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate has a molecular weight of 251.26 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-4-methoxyphenyl)-2-(prop-2-ynylamino)acetate is sourced from PubChem (CID 65096642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).