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

C14H21F2N3O3 — CID 144993331

IUPACtert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccn(CCC(F)CN)c(=O)c1F
InChIInChI=1S/C14H21F2N3O3/c1-14(2,3)22-13(21)18-10-5-7-19(12(20)11(10)16)6-4-9(15)8-17/h5,7,9H,4,6,8,17H2,1-3H3,(H,18,21)
InChIKeyNITAPTNYESZVPS-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.02
Rot. Bonds5

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

tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate (PubChem CID 144993331) has the molecular formula C14H21F2N3O3 and a molecular weight of 317.34 g/mol. Its IUPAC name is tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
PubChem CID144993331
Molecular FormulaC14H21F2N3O3
Molecular Weight317.34 g/mol
Exact Mass317.16
IUPAC Nametert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccn(CCC(F)CN)c(=O)c1F
InChIInChI=1S/C14H21F2N3O3/c1-14(2,3)22-13(21)18-10-5-7-19(12(20)11(10)16)6-4-9(15)8-17/h5,7,9H,4,6,8,17H2,1-3H3,(H,18,21)
InChIKeyNITAPTNYESZVPS-UHFFFAOYSA-N
XLogP2.02
TPSA86.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate (CID 144993331) is tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccn(CCC(F)CN)c(=O)c1F.
What is the InChIKey of tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The InChIKey is NITAPTNYESZVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O3/c1-14(2,3)22-13(21)18-10-5-7-19(12(20)11(10)16)6-4-9(15)8-17/h5,7,9H,4,6,8,17H2,1-3H3,(H,18,21).
What are the key properties of tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate has a molecular weight of 317.34 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate is sourced from PubChem (CID 144993331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).