[3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide

C14H22BF3NO3- — CID 138977782

IUPAC[3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide
SMILESCCCCC1=C([B-](F)(F)F)C(=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22BF3NO3/c1-5-6-7-10-8-19(13(21)22-14(2,3)4)9-11(20)12(10)15(16,17)18/h5-9H2,1-4H3/q-1
InChIKeyXEYREAJQSOVLLH-UHFFFAOYSA-N
MW320.14 g/mol
LogP3.68
Rot. Bonds4

About [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide

[3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide (PubChem CID 138977782) has the molecular formula C14H22BF3NO3- and a molecular weight of 320.14 g/mol. Its IUPAC name is [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide.

Molecular Properties

Compound Name[3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide
PubChem CID138977782
Molecular FormulaC14H22BF3NO3-
Molecular Weight320.14 g/mol
Exact Mass320.17
IUPAC Name[3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide
SMILESCCCCC1=C([B-](F)(F)F)C(=O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H22BF3NO3/c1-5-6-7-10-8-19(13(21)22-14(2,3)4)9-11(20)12(10)15(16,17)18/h5-9H2,1-4H3/q-1
InChIKeyXEYREAJQSOVLLH-UHFFFAOYSA-N
XLogP3.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.14
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-oxo-4,5-dipropyl-2,6-dihydropyridine-1-carboxylate
CID 71269744
tert-butyl 4-decyl-3-oxopiperazine-1-carboxylate
CID 70137747
tert-butyl 3,5-dioxopiperidine-1-carboxylate;hydrochloride
CID 170354095
tert-butyl (3Z)-3-(1-hydroxypropylidene)-4-oxopiperidine-1-carboxylate
CID 164822270
tert-butyl 3-methylideneazetidine-1-carboxylate
CID 55269097
tert-butyl 3-fluoro-4-oxopyrrolidine-1-carboxylate
CID 45158916
tert-butyl (3aS,6aR)-5-hexyl-4,6-dioxo-1,3,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 46201182
tert-butyl 7-oxo-4,6-dihydrofuro[3,4-c]pyridine-5-carboxylate
CID 69346526
tert-butyl 3-(hexan-2-ylamino)azetidine-1-carboxylate
CID 63303190
tert-butyl azetidine-1-carboxylate;tetrabutylazanium
CID 162104509
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 3-(butylaminomethyl)azetidine-1-carboxylate
CID 71304630

Frequently Asked Questions

What is the IUPAC name of [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide?
The IUPAC name of [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide (CID 138977782) is [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide.
What is the SMILES notation for [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide?
The canonical SMILES for [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide is CCCCC1=C([B-](F)(F)F)C(=O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide?
The InChIKey is XEYREAJQSOVLLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BF3NO3/c1-5-6-7-10-8-19(13(21)22-14(2,3)4)9-11(20)12(10)15(16,17)18/h5-9H2,1-4H3/q-1.
What are the key properties of [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide?
[3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide has a molecular weight of 320.14 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-butyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2,6-dihydropyridin-4-yl]-trifluoroboranuide is sourced from PubChem (CID 138977782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).