tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate

C16H22ClN5O2 — CID 122430848

IUPACtert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)nn3cccc23)C1
InChIInChI=1S/C16H22ClN5O2/c1-16(2,3)24-15(23)21-8-4-6-11(10-21)18-13-12-7-5-9-22(12)20-14(17)19-13/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,18,19,20)/t11-/m1/s1
InChIKeyVWVBUMPIKRXMOT-LLVKDONJSA-N
MW351.84 g/mol
LogP3.19
Rot. Bonds2

About tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate (PubChem CID 122430848) has the molecular formula C16H22ClN5O2 and a molecular weight of 351.84 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate
PubChem CID122430848
Molecular FormulaC16H22ClN5O2
Molecular Weight351.84 g/mol
Exact Mass351.15
IUPAC Nametert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)nn3cccc23)C1
InChIInChI=1S/C16H22ClN5O2/c1-16(2,3)24-15(23)21-8-4-6-11(10-21)18-13-12-7-5-9-22(12)20-14(17)19-13/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,18,19,20)/t11-/m1/s1
InChIKeyVWVBUMPIKRXMOT-LLVKDONJSA-N
XLogP3.19
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate (CID 122430848) is tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2nc(Cl)nn3cccc23)C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate?
The InChIKey is VWVBUMPIKRXMOT-LLVKDONJSA-N. The full InChI is InChI=1S/C16H22ClN5O2/c1-16(2,3)24-15(23)21-8-4-6-11(10-21)18-13-12-7-5-9-22(12)20-14(17)19-13/h5,7,9,11H,4,6,8,10H2,1-3H3,(H,18,19,20)/t11-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate has a molecular weight of 351.84 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-chloropyrrolo[2,1-f][1,2,4]triazin-4-yl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 122430848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).