tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate

C15H21BrN2O2 — CID 68735688

IUPACtert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(C2=CCNCC2)C=C(Br)C1
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-12(8-13(16)10-18)11-4-6-17-7-5-11/h4,8-9,17H,5-7,10H2,1-3H3
InChIKeyPJEVYFFUYZJQEU-UHFFFAOYSA-N
MW341.25 g/mol
LogP3.32
Rot. Bonds1

About tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate

tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate (PubChem CID 68735688) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
PubChem CID68735688
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Nametert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(C2=CCNCC2)C=C(Br)C1
InChIInChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-12(8-13(16)10-18)11-4-6-17-7-5-11/h4,8-9,17H,5-7,10H2,1-3H3
InChIKeyPJEVYFFUYZJQEU-UHFFFAOYSA-N
XLogP3.32
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate (CID 68735688) is tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=C(C2=CCNCC2)C=C(Br)C1.
What is the InChIKey of tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate?
The InChIKey is PJEVYFFUYZJQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-15(2,3)20-14(19)18-9-12(8-13(16)10-18)11-4-6-17-7-5-11/h4,8-9,17H,5-7,10H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate?
tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate has a molecular weight of 341.25 g/mol, XLogP of 3.32, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridine-1-carboxylate is sourced from PubChem (CID 68735688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).