tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate

C14H19FN2O5 — CID 168784593

IUPACtert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)C1C=C(F)C(=O)NC1=O
InChIInChI=1S/C14H19FN2O5/c1-14(2,3)22-13(21)16-6-4-5-10(18)8-7-9(15)12(20)17-11(8)19/h7-8H,4-6H2,1-3H3,(H,16,21)(H,17,19,20)
InChIKeyIZNJWLHTWOPTNK-UHFFFAOYSA-N
MW314.31 g/mol
LogP0.99
Rot. Bonds5

About tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate

tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate (PubChem CID 168784593) has the molecular formula C14H19FN2O5 and a molecular weight of 314.31 g/mol. Its IUPAC name is tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate
PubChem CID168784593
Molecular FormulaC14H19FN2O5
Molecular Weight314.31 g/mol
Exact Mass314.13
IUPAC Nametert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCC(=O)C1C=C(F)C(=O)NC1=O
InChIInChI=1S/C14H19FN2O5/c1-14(2,3)22-13(21)16-6-4-5-10(18)8-7-9(15)12(20)17-11(8)19/h7-8H,4-6H2,1-3H3,(H,16,21)(H,17,19,20)
InChIKeyIZNJWLHTWOPTNK-UHFFFAOYSA-N
XLogP0.99
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.31
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-[(3aR,6S,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-6-yl]propyl]carbamate
CID 11500621
(2,3,5,6-tetrafluorophenyl) 6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 22598993
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxohexanoic acid
CID 91098300
methyl 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxopentanoate
CID 83488191
tert-butyl N-[4-(ethylamino)-4-oxobutyl]carbamate
CID 11138962
methyl (1R)-2-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]-3-oxocyclopentane-1-carboxylate
CID 59347325
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[3-[(2,3,4,5-tetrafluorobenzoyl)amino]propyl]carbamate
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tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[3-(4-fluorophenyl)sulfinylpropyl]carbamate
CID 142223161
tert-butyl N-[4-(4,5-diiodo-2,3-dihydro-1H-imidazol-2-yl)butyl]carbamate
CID 163859950
tert-butyl N-[4-[(4-fluorophenyl)iminomethylideneamino]butyl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate?
The IUPAC name of tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate (CID 168784593) is tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate is CC(C)(C)OC(=O)NCCCC(=O)C1C=C(F)C(=O)NC1=O.
What is the InChIKey of tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate?
The InChIKey is IZNJWLHTWOPTNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O5/c1-14(2,3)22-13(21)16-6-4-5-10(18)8-7-9(15)12(20)17-11(8)19/h7-8H,4-6H2,1-3H3,(H,16,21)(H,17,19,20).
What are the key properties of tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate?
tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate has a molecular weight of 314.31 g/mol, XLogP of 0.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(5-fluoro-2,6-dioxo-3H-pyridin-3-yl)-4-oxobutyl]carbamate is sourced from PubChem (CID 168784593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).