tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate

C16H23BrN2O3 — CID 155757653

IUPACtert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
SMILESCc1cc(Br)nc(O[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H23BrN2O3/c1-11-8-13(17)18-14(9-11)21-12-6-5-7-19(10-12)15(20)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1
InChIKeyLFCZAIUPYFVKPI-LBPRGKRZSA-N
MW371.28 g/mol
LogP3.93
Rot. Bonds2

About tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate

tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate (PubChem CID 155757653) has the molecular formula C16H23BrN2O3 and a molecular weight of 371.28 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
PubChem CID155757653
Molecular FormulaC16H23BrN2O3
Molecular Weight371.28 g/mol
Exact Mass370.09
IUPAC Nametert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
SMILESCc1cc(Br)nc(O[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1
InChIInChI=1S/C16H23BrN2O3/c1-11-8-13(17)18-14(9-11)21-12-6-5-7-19(10-12)15(20)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1
InChIKeyLFCZAIUPYFVKPI-LBPRGKRZSA-N
XLogP3.93
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S)-3-[(6-amino-4-methyl-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 170725757
tert-butyl (3S)-3-[(5-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 71634726
tert-butyl 3-[(2-methoxy-6-methyl-4-pyridinyl)oxy]piperidine-1-carboxylate
CID 146284888
tert-butyl 3-(6-methyl-2-morpholin-4-ylpyrimidin-4-yl)oxypiperidine-1-carboxylate
CID 143514654
tert-butyl (3R)-3-(2,6-dimethylpyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 153376550
tert-butyl (3S)-3-(4-bromophenoxy)piperidine-1-carboxylate
CID 166093491
tert-butyl (3R)-3-pyridin-2-yloxypiperidine-1-carboxylate
CID 71630688
tert-butyl 3-pyrazin-2-yloxypiperidine-1-carboxylate
CID 24902489
tert-butyl (3S)-3-[6-(cyclopropylamino)pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 97114475
tert-butyl (3S)-3-(2-bromophenoxy)piperidine-1-carboxylate
CID 69433067
tert-butyl (3S)-3-(3-methylpyrazin-2-yl)oxypiperidine-1-carboxylate
CID 71634822
tert-butyl (3R)-3-[[4-(difluoromethoxy)-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 144697957

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate (CID 155757653) is tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate is Cc1cc(Br)nc(O[C@H]2CCCN(C(=O)OC(C)(C)C)C2)c1.
What is the InChIKey of tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate?
The InChIKey is LFCZAIUPYFVKPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23BrN2O3/c1-11-8-13(17)18-14(9-11)21-12-6-5-7-19(10-12)15(20)22-16(2,3)4/h8-9,12H,5-7,10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate has a molecular weight of 371.28 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(6-bromo-4-methyl-2-pyridinyl)oxy]piperidine-1-carboxylate is sourced from PubChem (CID 155757653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).