tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate

C16H24Cl2N4O3 — CID 176909060

IUPACtert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCCOc2cc(Cl)nnc2Cl)C1
InChIInChI=1S/C16H24Cl2N4O3/c1-16(2,3)25-15(23)22-7-4-5-11(10-22)19-6-8-24-12-9-13(17)20-21-14(12)18/h9,11,19H,4-8,10H2,1-3H3/t11-/m0/s1
InChIKeyVUVDWPBIRUPKEX-NSHDSACASA-N
MW391.30 g/mol
LogP3.15
Rot. Bonds5

About tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate (PubChem CID 176909060) has the molecular formula C16H24Cl2N4O3 and a molecular weight of 391.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate
PubChem CID176909060
Molecular FormulaC16H24Cl2N4O3
Molecular Weight391.30 g/mol
Exact Mass390.12
IUPAC Nametert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NCCOc2cc(Cl)nnc2Cl)C1
InChIInChI=1S/C16H24Cl2N4O3/c1-16(2,3)25-15(23)22-7-4-5-11(10-22)19-6-8-24-12-9-13(17)20-21-14(12)18/h9,11,19H,4-8,10H2,1-3H3/t11-/m0/s1
InChIKeyVUVDWPBIRUPKEX-NSHDSACASA-N
XLogP3.15
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.30
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(2-carbamoyloxyethylamino)piperidine-1-carboxylate
CID 83211355
tert-butyl 3-[[6-chloro-3-(methylcarbamoyl)pyridazin-4-yl]amino]azepane-1-carboxylate
CID 164599396
tert-butyl (3R)-3-[(6-chloro-5-cyclopropylpyridazin-3-yl)amino]piperidine-1-carboxylate
CID 168973467
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl (3S)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311882
tert-butyl 3-(4-hydroxybutylamino)piperidine-1-carboxylate
CID 106840867
tert-butyl (3R)-3-[2-(dimethylamino)ethylamino]piperidine-1-carboxylate
CID 86311884
tert-butyl (3S)-3-[(2-chloro-1,3-thiazol-5-yl)methylamino]piperidine-1-carboxylate
CID 71630557
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
tert-butyl 4-[(3,6-dichloropyridazin-4-yl)amino]piperidine-1-carboxylate;ethane
CID 144627218
tert-butyl (3R)-3-(2-methylpropylamino)piperidine-1-carboxylate
CID 53256504

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate (CID 176909060) is tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NCCOc2cc(Cl)nnc2Cl)C1.
What is the InChIKey of tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate?
The InChIKey is VUVDWPBIRUPKEX-NSHDSACASA-N. The full InChI is InChI=1S/C16H24Cl2N4O3/c1-16(2,3)25-15(23)22-7-4-5-11(10-22)19-6-8-24-12-9-13(17)20-21-14(12)18/h9,11,19H,4-8,10H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate has a molecular weight of 391.30 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[2-(3,6-dichloropyridazin-4-yl)oxyethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 176909060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).