tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate

C14H19BrF2N2O3 — CID 118622577

IUPACtert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccn(CCC(F)CBr)c(=O)c1F
InChIInChI=1S/C14H19BrF2N2O3/c1-14(2,3)22-13(21)18-10-5-7-19(12(20)11(10)17)6-4-9(16)8-15/h5,7,9H,4,6,8H2,1-3H3,(H,18,21)
InChIKeySSEASBAJPKTLST-UHFFFAOYSA-N
MW381.22 g/mol
LogP3.46
Rot. Bonds5

About tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate

tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate (PubChem CID 118622577) has the molecular formula C14H19BrF2N2O3 and a molecular weight of 381.22 g/mol. Its IUPAC name is tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
PubChem CID118622577
Molecular FormulaC14H19BrF2N2O3
Molecular Weight381.22 g/mol
Exact Mass380.05
IUPAC Nametert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccn(CCC(F)CBr)c(=O)c1F
InChIInChI=1S/C14H19BrF2N2O3/c1-14(2,3)22-13(21)18-10-5-7-19(12(20)11(10)17)6-4-9(16)8-15/h5,7,9H,4,6,8H2,1-3H3,(H,18,21)
InChIKeySSEASBAJPKTLST-UHFFFAOYSA-N
XLogP3.46
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.22
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate (CID 118622577) is tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccn(CCC(F)CBr)c(=O)c1F.
What is the InChIKey of tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The InChIKey is SSEASBAJPKTLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrF2N2O3/c1-14(2,3)22-13(21)18-10-5-7-19(12(20)11(10)17)6-4-9(16)8-15/h5,7,9H,4,6,8H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate has a molecular weight of 381.22 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate is sourced from PubChem (CID 118622577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).