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

C14H19F2N5O3 — CID 118622386

IUPACtert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccn(CCC(F)CN=[N+]=[N-])c(=O)c1F
InChIInChI=1S/C14H19F2N5O3/c1-14(2,3)24-13(23)19-10-5-7-21(12(22)11(10)16)6-4-9(15)8-18-20-17/h5,7,9H,4,6,8H2,1-3H3,(H,19,23)
InChIKeyNTAZTVCHVCOVRH-UHFFFAOYSA-N
MW343.33 g/mol
LogP3.37
Rot. Bonds6

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

tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate (PubChem CID 118622386) has the molecular formula C14H19F2N5O3 and a molecular weight of 343.33 g/mol. Its IUPAC name is tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
PubChem CID118622386
Molecular FormulaC14H19F2N5O3
Molecular Weight343.33 g/mol
Exact Mass343.15
IUPAC Nametert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccn(CCC(F)CN=[N+]=[N-])c(=O)c1F
InChIInChI=1S/C14H19F2N5O3/c1-14(2,3)24-13(23)19-10-5-7-21(12(22)11(10)16)6-4-9(15)8-18-20-17/h5,7,9H,4,6,8H2,1-3H3,(H,19,23)
InChIKeyNTAZTVCHVCOVRH-UHFFFAOYSA-N
XLogP3.37
TPSA109.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.33
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-fluoro-2-oxo-1,2-dihydropyridin-4-ylcarbamate
CID 118622100
tert-butyl N-ethyl-N-(3-fluoro-2-oxo-1H-pyridin-4-yl)carbamate
CID 118622440
Tert-butyl 1-(4-bromo-3-fluorobutyl)-3-fluoro-2-oxo-1,2-dihydropyridin-4-ylcarbamate
CID 118622577
tert-butyl N-[1-(4-amino-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate
CID 144993331
tert-butyl N-[1-(difluoromethyl)-2-oxo-4-pyridinyl]carbamate
CID 168982050
tert-butyl N-(5-fluoro-1-methyl-2-oxo-4-pyridinyl)carbamate
CID 168982313
Tert-butyl (1-methyl-2-oxo-1,2-dihydropyridin-4-yl)carbamate
CID 91971207
Tert-butyl(1-(4-azidobutyl)-2-oxo-1,2-dihydropyridin-4-yl)carbamate
CID 131745113
tert-butyl N-(1-methyl-2-oxo-4-pyridinyl)carbamate;molecular hydrogen
CID 143810223
tert-butyl N-(6-oxo-1-propyl-3-pyridinyl)carbamate
CID 65142675

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate (CID 118622386) is tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate is CC(C)(C)OC(=O)Nc1ccn(CCC(F)CN=[N+]=[N-])c(=O)c1F.
What is the InChIKey of tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
The InChIKey is NTAZTVCHVCOVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2N5O3/c1-14(2,3)24-13(23)19-10-5-7-21(12(22)11(10)16)6-4-9(15)8-18-20-17/h5,7,9H,4,6,8H2,1-3H3,(H,19,23).
What are the key properties of tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate?
tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate has a molecular weight of 343.33 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(4-azido-3-fluorobutyl)-3-fluoro-2-oxo-4-pyridinyl]carbamate is sourced from PubChem (CID 118622386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).