tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate

C20H29FN2O4 — CID 159327454

IUPACtert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
SMILESCCN(CC)C(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C20H29FN2O4/c1-6-23(7-2)19(25)17-10-9-16(13-22-17)26-14-15(12-21)8-11-18(24)27-20(3,4)5/h9-10,12-13H,6-8,11,14H2,1-5H3/b15-12+
InChIKeyNNWRXTIJVBDEPQ-NTCAYCPXSA-N
MW380.46 g/mol
LogP3.92
Rot. Bonds9

About tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate

tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate (PubChem CID 159327454) has the molecular formula C20H29FN2O4 and a molecular weight of 380.46 g/mol. Its IUPAC name is tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
PubChem CID159327454
Molecular FormulaC20H29FN2O4
Molecular Weight380.46 g/mol
Exact Mass380.21
IUPAC Nametert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate
SMILESCCN(CC)C(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cn1
InChIInChI=1S/C20H29FN2O4/c1-6-23(7-2)19(25)17-10-9-16(13-22-17)26-14-15(12-21)8-11-18(24)27-20(3,4)5/h9-10,12-13H,6-8,11,14H2,1-5H3/b15-12+
InChIKeyNNWRXTIJVBDEPQ-NTCAYCPXSA-N
XLogP3.92
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.46
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(E)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate;hydrochloride
CID 159327453
5-[2-(aminomethyl)-3-fluoroprop-2-enoxy]-N,N-diethylpyridine-2-carboxamide;hydrochloride
CID 155141729
N-tert-butyl-5-[(2E)-2-(fluoromethylidene)butoxy]pyridine-2-carboxamide
CID 159419183
tert-butyl (E)-5-fluoro-4-[(8-oxo-6,7-dihydro-5H-1,7-naphthyridin-3-yl)oxymethyl]pent-4-enoate
CID 157431598
tert-butyl 5-fluoro-4-[[4-[(4-fluorophenyl)carbamoyl]phenoxy]methyl]pent-4-enoate
CID 158619679
tert-butyl (E)-5-fluoro-4-[[4-[(6-oxo-1-propan-2-ylpyridazin-3-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 160803357
tert-butyl (E)-4-[[4-[2,2-dimethyl-3-[methyl(2-methylpropanoyl)amino]propyl]sulfonylphenoxy]methyl]-5-fluoropent-4-enoate
CID 161410788
6-(diethylcarbamoyl)pyridine-3-carboxylic acid
CID 43427227
tert-butyl (E)-5-fluoro-4-[[4-[(4-methyloxan-4-yl)methylsulfonyl]phenoxy]methyl]pent-4-enoate
CID 157271912
N,N-diethyl-5-hydroxypyridine-2-carboxamide
CID 67234300
tert-butyl (E)-5-fluoro-4-[[2-(3-oxo-2,7-diazaspiro[4.5]decan-7-yl)pyrimidin-5-yl]oxymethyl]pent-4-enoate
CID 147594600
tert-butyl 5-(4-butoxyphenoxy)-4-oxopentanoate
CID 58498087

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate?
The IUPAC name of tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate (CID 159327454) is tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate.
What is the SMILES notation for tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate?
The canonical SMILES for tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate is CCN(CC)C(=O)c1ccc(OC/C(=C/F)CCC(=O)OC(C)(C)C)cn1.
What is the InChIKey of tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate?
The InChIKey is NNWRXTIJVBDEPQ-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H29FN2O4/c1-6-23(7-2)19(25)17-10-9-16(13-22-17)26-14-15(12-21)8-11-18(24)27-20(3,4)5/h9-10,12-13H,6-8,11,14H2,1-5H3/b15-12+.
What are the key properties of tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate?
tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate has a molecular weight of 380.46 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[[6-(diethylcarbamoyl)-3-pyridinyl]oxymethyl]-5-fluoropent-4-enoate is sourced from PubChem (CID 159327454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).