tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate

C13H14FNO2 — CID 165458918

IUPACtert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#Cc1cc(F)ccc1N
InChIInChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8H,15H2,1-3H3
InChIKeySJPWMEWQCGPEQV-UHFFFAOYSA-N
MW235.26 g/mol
LogP2.10
Rot. Bonds

About tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate

tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate (PubChem CID 165458918) has the molecular formula C13H14FNO2 and a molecular weight of 235.26 g/mol. Its IUPAC name is tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate.

Molecular Properties

Compound Nametert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate
PubChem CID165458918
Molecular FormulaC13H14FNO2
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Nametert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate
SMILESCC(C)(C)OC(=O)C#Cc1cc(F)ccc1N
InChIInChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8H,15H2,1-3H3
InChIKeySJPWMEWQCGPEQV-UHFFFAOYSA-N
XLogP2.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(4-fluorophenyl)prop-2-ynoate
CID 165458920
tert-butyl 3-[2-(methoxymethoxy)phenyl]prop-2-ynoate
CID 102577827
tert-butyl 3-(2,5-dimethylthiophen-3-yl)prop-2-ynoate
CID 165462529
tert-butyl 3-(5-hydroxy-2-methoxyphenyl)prop-2-ynoate
CID 165451854
tert-butyl 1-(2-amino-5-fluorophenyl)cyclopropane-1-carboxylate
CID 177077160
tert-butyl N-[2-(2-amino-5-fluoroanilino)ethyl]carbamate
CID 114518011
tert-butyl 3-(4-chlorophenyl)prop-2-ynoate
CID 102407718
tert-butyl (E)-3-(2-cyano-5-fluorophenyl)prop-2-enoate
CID 122389984
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 2-amino-4-fluorobenzoate
CID 35714241
3-(2-amino-5-fluorophenyl)prop-2-enoic acid
CID 123339785
2-amino-N-tert-butyl-5-fluorobenzamide
CID 43132548
tert-butyl N-[3-(2-amino-5-fluorophenoxy)propyl]carbamate
CID 177233914

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate?
The IUPAC name of tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate (CID 165458918) is tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate.
What is the SMILES notation for tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate?
The canonical SMILES for tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate is CC(C)(C)OC(=O)C#Cc1cc(F)ccc1N.
What is the InChIKey of tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate?
The InChIKey is SJPWMEWQCGPEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO2/c1-13(2,3)17-12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8H,15H2,1-3H3.
What are the key properties of tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate?
tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate has a molecular weight of 235.26 g/mol, XLogP of 2.10, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-amino-5-fluorophenyl)prop-2-ynoate is sourced from PubChem (CID 165458918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).