methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate

C16H20FNO2 — CID 86800113

IUPACmethyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate
SMILESCOC(=O)CN(CC#Cc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C16H20FNO2/c1-16(2,3)18(12-15(19)20-4)11-5-6-13-7-9-14(17)10-8-13/h7-10H,11-12H2,1-4H3
InChIKeyYXSBHOVVTMUEFF-UHFFFAOYSA-N
MW277.34 g/mol
LogP2.45
Rot. Bonds3

About methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate

methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate (PubChem CID 86800113) has the molecular formula C16H20FNO2 and a molecular weight of 277.34 g/mol. Its IUPAC name is methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate
PubChem CID86800113
Molecular FormulaC16H20FNO2
Molecular Weight277.34 g/mol
Exact Mass277.15
IUPAC Namemethyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate
SMILESCOC(=O)CN(CC#Cc1ccc(F)cc1)C(C)(C)C
InChIInChI=1S/C16H20FNO2/c1-16(2,3)18(12-15(19)20-4)11-5-6-13-7-9-14(17)10-8-13/h7-10H,11-12H2,1-4H3
InChIKeyYXSBHOVVTMUEFF-UHFFFAOYSA-N
XLogP2.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate?
The IUPAC name of methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate (CID 86800113) is methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate.
What is the SMILES notation for methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate?
The canonical SMILES for methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate is COC(=O)CN(CC#Cc1ccc(F)cc1)C(C)(C)C.
What is the InChIKey of methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate?
The InChIKey is YXSBHOVVTMUEFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2/c1-16(2,3)18(12-15(19)20-4)11-5-6-13-7-9-14(17)10-8-13/h7-10H,11-12H2,1-4H3.
What are the key properties of methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate?
methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate has a molecular weight of 277.34 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[tert-butyl-[3-(4-fluorophenyl)prop-2-ynyl]amino]acetate is sourced from PubChem (CID 86800113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).