tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate

C13H20FN3O2 — CID 107095376

IUPACtert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(F)nc1
InChIInChI=1S/C13H20FN3O2/c1-13(2,3)19-12(18)16-8-4-7-15-10-5-6-11(14)17-9-10/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyKROAUPOYGMGABF-UHFFFAOYSA-N
MW269.32 g/mol
LogP2.55
Rot. Bonds5

About tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate

tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate (PubChem CID 107095376) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
PubChem CID107095376
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Nametert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCNc1ccc(F)nc1
InChIInChI=1S/C13H20FN3O2/c1-13(2,3)19-12(18)16-8-4-7-15-10-5-6-11(14)17-9-10/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,18)
InChIKeyKROAUPOYGMGABF-UHFFFAOYSA-N
XLogP2.55
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]pyridine-2-carboxylic acid
CID 114518085
tert-butyl N-[2-[(6-chloro-3-pyridinyl)amino]ethyl]carbamate
CID 112639562
tert-butyl N-[3-(3-bromo-4-fluoroanilino)propyl]carbamate
CID 104776214
tert-butyl N-[2-[(6-bromo-3-pyridinyl)amino]ethyl]carbamate
CID 103949623
tert-butyl N-[3-[4-(2-methoxyethoxy)anilino]propyl]carbamate
CID 103821818
tert-butyl N-[3-[4-(methylcarbamoyl)anilino]propyl]carbamate
CID 103821711
tert-butyl N-[3-[4-(triazol-2-yl)anilino]propyl]carbamate
CID 103821842
tert-butyl N-[3-[1-(5-fluoro-2-pyridinyl)ethylamino]propyl]carbamate
CID 103894808
tert-butyl N-[3-[(5-iodopyrimidin-2-yl)amino]propyl]carbamate
CID 104843546
tert-butyl N-[3-[(5-bromopyrimidin-2-yl)amino]propyl]carbamate
CID 115619288
methyl 2-[[(6-fluoropyridine-3-carbonyl)amino]methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 139307818
tert-butyl N-[3-[4-(methylsulfamoyl)anilino]propyl]carbamate
CID 103821850

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate?
The IUPAC name of tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate (CID 107095376) is tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate is CC(C)(C)OC(=O)NCCCNc1ccc(F)nc1.
What is the InChIKey of tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate?
The InChIKey is KROAUPOYGMGABF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-13(2,3)19-12(18)16-8-4-7-15-10-5-6-11(14)17-9-10/h5-6,9,15H,4,7-8H2,1-3H3,(H,16,18).
What are the key properties of tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate?
tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate has a molecular weight of 269.32 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[(6-fluoro-3-pyridinyl)amino]propyl]carbamate is sourced from PubChem (CID 107095376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).