tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate

C21H23FN2O2 — CID 155761097

IUPACtert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2CC(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C21H23FN2O2/c1-13(2)16-10-15(22)11-17(14-7-8-24-19(9-14)23-6)18(16)12-20(25)26-21(3,4)5/h7-11,13H,12H2,1-5H3
InChIKeyFPXMMMZRPBPFSY-UHFFFAOYSA-N
MW354.43 g/mol
LogP5.45
Rot. Bonds4

About tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate

tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate (PubChem CID 155761097) has the molecular formula C21H23FN2O2 and a molecular weight of 354.43 g/mol. Its IUPAC name is tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate
PubChem CID155761097
Molecular FormulaC21H23FN2O2
Molecular Weight354.43 g/mol
Exact Mass354.17
IUPAC Nametert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate
SMILES[C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2CC(=O)OC(C)(C)C)ccn1
InChIInChI=1S/C21H23FN2O2/c1-13(2)16-10-15(22)11-17(14-7-8-24-19(9-14)23-6)18(16)12-20(25)26-21(3,4)5/h7-11,13H,12H2,1-5H3
InChIKeyFPXMMMZRPBPFSY-UHFFFAOYSA-N
XLogP5.45
TPSA43.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.43
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(Benzhydrylidene-amino)-3-fluoropyridin-4-ylmethyl]-3-oxobutanoic acid ethyl ester
CID 59139286
(3-Fluoro-3-pyridin-4-ylpropyl) 2-[4-(2-methylpropyl)phenyl]propanoate
CID 132497541
tert-butyl (2S)-2-cyano-2-(3-fluorophenyl)-2-[hydroxy(pyridin-2-yl)amino]acetate
CID 134959998
tert-butyl (2S)-2-cyano-2-[(3-fluoro-2-pyridinyl)-hydroxyamino]-2-phenylacetate
CID 134960186
Ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluorophenyl)propanoate
CID 53949431
Ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,4,5-trifluoro-3-methylphenyl)propanoate
CID 54170078
Ethyl 2-[(5-fluoro-2-pyridinyl)iminomethyl]-3-oxo-3-(2,3,4,5-tetrafluorophenyl)propanoate
CID 54255767
Tert-butyl 2-(2-fluoro-5-methyl-4-(2-methylpyridin-4-yl)phenyl)acetate
CID 58447700
Tert-butyl 2-(3-fluoro-4-(2-fluoropyridin-4-yl)phenyl)acetate
CID 58447777
7-{[5-(4-Fluoro-phenyl)-pyridin-2-yl]-pyridin-2-yl-amino}-heptanoic acid ethyl ester
CID 58545049
7-{[4-(2-Fluoro-phenyl)-pyridin-2-yl]-pyridin-2-yl-amino}-heptanoic acid ethyl ester
CID 58545050
7-{[4-(4-Fluoro-phenyl)-pyridin-2-yl]-pyridin-2-yl-amino}-heptanoic acid ethyl ester
CID 58545066

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate?
The IUPAC name of tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate (CID 155761097) is tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate is [C-]#[N+]c1cc(-c2cc(F)cc(C(C)C)c2CC(=O)OC(C)(C)C)ccn1.
What is the InChIKey of tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate?
The InChIKey is FPXMMMZRPBPFSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O2/c1-13(2)16-10-15(22)11-17(14-7-8-24-19(9-14)23-6)18(16)12-20(25)26-21(3,4)5/h7-11,13H,12H2,1-5H3.
What are the key properties of tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate?
tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate has a molecular weight of 354.43 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-fluoro-2-(2-isocyano-4-pyridinyl)-6-propan-2-ylphenyl]acetate is sourced from PubChem (CID 155761097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).