tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate

C21H24FN3O3 — CID 140501047

IUPACtert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate
SMILESCN(C)/C=C(/C(=O)c1ccc(F)cc1)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H24FN3O3/c1-21(2,3)28-20(27)24-18-12-15(10-11-23-18)17(13-25(4)5)19(26)14-6-8-16(22)9-7-14/h6-13H,1-5H3,(H,23,24,27)/b17-13+
InChIKeyPLZLYWWYVYOXEU-GHRIWEEISA-N
MW385.44 g/mol
LogP4.35
Rot. Bonds5

About tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate (PubChem CID 140501047) has the molecular formula C21H24FN3O3 and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate
PubChem CID140501047
Molecular FormulaC21H24FN3O3
Molecular Weight385.44 g/mol
Exact Mass385.18
IUPAC Nametert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate
SMILESCN(C)/C=C(/C(=O)c1ccc(F)cc1)c1ccnc(NC(=O)OC(C)(C)C)c1
InChIInChI=1S/C21H24FN3O3/c1-21(2,3)28-20(27)24-18-12-15(10-11-23-18)17(13-25(4)5)19(26)14-6-8-16(22)9-7-14/h6-13H,1-5H3,(H,23,24,27)/b17-13+
InChIKeyPLZLYWWYVYOXEU-GHRIWEEISA-N
XLogP4.35
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]but-2-enoate
CID 165379044
tert-butyl N-[4-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080651
tert-butyl N-[4-(3-fluorophenyl)-2-pyridinyl]carbamate
CID 173186178
tert-butyl N-(4-acetyl-2-pyridinyl)carbamate;tert-butyl N-(4-methoxy-2-pyridinyl)carbamate
CID 158085434
tert-butyl N-[4-[2-(3,4-difluorophenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 23080607
(E)-3-(dimethylamino)-1-(4-fluorophenyl)-2-(2-methylsulfanylpyrimidin-4-yl)prop-2-en-1-one
CID 67073760
tert-butyl [2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] carbonate
CID 118989818
tert-butyl N-[4-[2-(4-methylsulfanylphenyl)-2-oxoethyl]-2-pyridinyl]carbamate
CID 68827357
tert-butyl N-[4-(1-aminoethyl)-2-pyridinyl]carbamate
CID 172639114
tert-butyl N-[4-(2-hydroxyethyl)-2-pyridinyl]carbamate;ethane
CID 142453798
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl] benzoate
CID 174480721
tert-butyl N-[4-[5-(2-fluorophenyl)-1H-pyrazol-4-yl]-2-pyridinyl]carbamate
CID 23080649

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate (CID 140501047) is tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate is CN(C)/C=C(/C(=O)c1ccc(F)cc1)c1ccnc(NC(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate?
The InChIKey is PLZLYWWYVYOXEU-GHRIWEEISA-N. The full InChI is InChI=1S/C21H24FN3O3/c1-21(2,3)28-20(27)24-18-12-15(10-11-23-18)17(13-25(4)5)19(26)14-6-8-16(22)9-7-14/h6-13H,1-5H3,(H,23,24,27)/b17-13+.
What are the key properties of tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate has a molecular weight of 385.44 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(E)-1-(dimethylamino)-3-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 140501047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).