tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate

C22H27FN2O2 — CID 144796251

IUPACtert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESC=Cc1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C22H27FN2O2/c1-8-17-12-16(22(6,7)25-20(26)27-21(3,4)5)13-19(24-17)15-9-10-18(23)14(2)11-15/h8-13H,1H2,2-7H3,(H,25,26)
InChIKeyHPFFSFDLZXVGGX-UHFFFAOYSA-N
MW370.47 g/mol
LogP5.60
Rot. Bonds4

About tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate

tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate (PubChem CID 144796251) has the molecular formula C22H27FN2O2 and a molecular weight of 370.47 g/mol. Its IUPAC name is tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate
PubChem CID144796251
Molecular FormulaC22H27FN2O2
Molecular Weight370.47 g/mol
Exact Mass370.21
IUPAC Nametert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate
SMILESC=Cc1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)c(C)c2)n1
InChIInChI=1S/C22H27FN2O2/c1-8-17-12-16(22(6,7)25-20(26)27-21(3,4)5)13-19(24-17)15-9-10-18(23)14(2)11-15/h8-13H,1H2,2-7H3,(H,25,26)
InChIKeyHPFFSFDLZXVGGX-UHFFFAOYSA-N
XLogP5.60
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.47
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate (CID 144796251) is tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate is C=Cc1cc(C(C)(C)NC(=O)OC(C)(C)C)cc(-c2ccc(F)c(C)c2)n1.
What is the InChIKey of tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate?
The InChIKey is HPFFSFDLZXVGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O2/c1-8-17-12-16(22(6,7)25-20(26)27-21(3,4)5)13-19(24-17)15-9-10-18(23)14(2)11-15/h8-13H,1H2,2-7H3,(H,25,26).
What are the key properties of tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate?
tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate has a molecular weight of 370.47 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-ethenyl-6-(4-fluoro-3-methylphenyl)-4-pyridinyl]propan-2-yl]carbamate is sourced from PubChem (CID 144796251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).