tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate

C18H28ClN3O3 — CID 97172108

IUPACtert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCCOCc2ccc(Cl)nn2)C1
InChIInChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(23)22-10-4-6-14(12-22)7-5-11-24-13-15-8-9-16(19)21-20-15/h8-9,14H,4-7,10-13H2,1-3H3/t14-/m1/s1
InChIKeyFUOGXSKPGJWNJF-CQSZACIVSA-N
MW369.89 g/mol
LogP4.07
Rot. Bonds6

About tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate (PubChem CID 97172108) has the molecular formula C18H28ClN3O3 and a molecular weight of 369.89 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate
PubChem CID97172108
Molecular FormulaC18H28ClN3O3
Molecular Weight369.89 g/mol
Exact Mass369.18
IUPAC Nametert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CCCOCc2ccc(Cl)nn2)C1
InChIInChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(23)22-10-4-6-14(12-22)7-5-11-24-13-15-8-9-16(19)21-20-15/h8-9,14H,4-7,10-13H2,1-3H3/t14-/m1/s1
InChIKeyFUOGXSKPGJWNJF-CQSZACIVSA-N
XLogP4.07
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.89
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R)-3-[3-[(6-chloro-3-pyridinyl)methoxy]propyl]piperidine-1-carboxylate
CID 97172086
tert-butyl 3-[2-[(2-chloropyrimidin-4-yl)methoxy]ethyl]piperidine-1-carboxylate
CID 71631096
tert-butyl (3S)-3-[3-(2-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 97172013
tert-butyl 3-[3-(6-chloropyrimidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 71631010
tert-butyl (3S)-3-[3-(5-chloropyrimidin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97172021
tert-butyl 3-(3-pyridin-2-yloxypropyl)piperidine-1-carboxylate
CID 71631003
tert-butyl (3S)-3-[3-[(3-hydroxy-2-pyridinyl)oxy]propyl]piperidine-1-carboxylate
CID 97172035
tert-butyl (3S)-3-[2-(pyridin-3-ylmethoxy)ethyl]piperidine-1-carboxylate
CID 97172197
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl (3R)-3-[3-(3-ethoxyquinoxalin-2-yl)oxypropyl]piperidine-1-carboxylate
CID 97177775
tert-butyl 3-[3-(1,3-benzothiazol-2-yloxy)propyl]piperidine-1-carboxylate
CID 71631021
tert-butyl 3-(3-hydroxypropyl)pyrrolidine-1-carboxylate;tert-butyl 3-(3-phenylmethoxypropyl)pyrrolidine-1-carboxylate
CID 161023380

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate (CID 97172108) is tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CCCOCc2ccc(Cl)nn2)C1.
What is the InChIKey of tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate?
The InChIKey is FUOGXSKPGJWNJF-CQSZACIVSA-N. The full InChI is InChI=1S/C18H28ClN3O3/c1-18(2,3)25-17(23)22-10-4-6-14(12-22)7-5-11-24-13-15-8-9-16(19)21-20-15/h8-9,14H,4-7,10-13H2,1-3H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate has a molecular weight of 369.89 g/mol, XLogP of 4.07, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[(6-chloropyridazin-3-yl)methoxy]propyl]piperidine-1-carboxylate is sourced from PubChem (CID 97172108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).