tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate

C17H28N4O2 — CID 106895074

IUPACtert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate
SMILESCC(CC1CCCN1C(=O)OC(C)(C)C)NCc1cccnn1
InChIInChI=1S/C17H28N4O2/c1-13(18-12-14-7-5-9-19-20-14)11-15-8-6-10-21(15)16(22)23-17(2,3)4/h5,7,9,13,15,18H,6,8,10-12H2,1-4H3
InChIKeyAPCGVIKOGBIMHT-UHFFFAOYSA-N
MW320.44 g/mol
LogP2.74
Rot. Bonds5

About tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate (PubChem CID 106895074) has the molecular formula C17H28N4O2 and a molecular weight of 320.44 g/mol. Its IUPAC name is tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate
PubChem CID106895074
Molecular FormulaC17H28N4O2
Molecular Weight320.44 g/mol
Exact Mass320.22
IUPAC Nametert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate
SMILESCC(CC1CCCN1C(=O)OC(C)(C)C)NCc1cccnn1
InChIInChI=1S/C17H28N4O2/c1-13(18-12-14-7-5-9-19-20-14)11-15-8-6-10-21(15)16(22)23-17(2,3)4/h5,7,9,13,15,18H,6,8,10-12H2,1-4H3
InChIKeyAPCGVIKOGBIMHT-UHFFFAOYSA-N
XLogP2.74
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[2-(2-hydroxypropylamino)propyl]pyrrolidine-1-carboxylate
CID 79540136
tert-butyl 2-[2-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]propyl]pyrrolidine-1-carboxylate
CID 113248609
tert-butyl 2-[2-(thiophen-3-ylmethylamino)propyl]piperidine-1-carboxylate
CID 103723994
tert-butyl 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723630
tert-butyl (2S)-2-[(2R)-2-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylamino]propyl]pyrrolidine-1-carboxylate
CID 99785176
tert-butyl 2-[2-(2-methylanilino)propyl]pyrrolidine-1-carboxylate
CID 103723577
tert-butyl 2-[2-[(2-hydroxycyclohexyl)methylamino]propyl]piperidine-1-carboxylate
CID 113248702
tert-butyl 2-[2-[(5-methyl-1,3-oxazol-2-yl)methylamino]propyl]piperidine-1-carboxylate
CID 114180017
tert-butyl 2-[2-[[2-(dimethylamino)-2-methylpropyl]amino]propyl]pyrrolidine-1-carboxylate
CID 103723580
tert-butyl 2-[2-[(2-methyl-2-methylsulfanylpropyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103823099
tert-butyl 2-[2-[(4-methyl-3-pyridinyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723704

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate (CID 106895074) is tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate is CC(CC1CCCN1C(=O)OC(C)(C)C)NCc1cccnn1.
What is the InChIKey of tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate?
The InChIKey is APCGVIKOGBIMHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2/c1-13(18-12-14-7-5-9-19-20-14)11-15-8-6-10-21(15)16(22)23-17(2,3)4/h5,7,9,13,15,18H,6,8,10-12H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate has a molecular weight of 320.44 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(pyridazin-3-ylmethylamino)propyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 106895074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).