tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate

C10H16BrNO2 — CID 130114949

IUPACtert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC(Br)C1
InChIInChI=1S/C10H16BrNO2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h4-5,8H,6-7H2,1-3H3
InChIKeyKMPZGCZOGMLILR-UHFFFAOYSA-N
MW262.15 g/mol
LogP2.56
Rot. Bonds

About tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 130114949) has the molecular formula C10H16BrNO2 and a molecular weight of 262.15 g/mol. Its IUPAC name is tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID130114949
Molecular FormulaC10H16BrNO2
Molecular Weight262.15 g/mol
Exact Mass261.04
IUPAC Nametert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CC(Br)C1
InChIInChI=1S/C10H16BrNO2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h4-5,8H,6-7H2,1-3H3
InChIKeyKMPZGCZOGMLILR-UHFFFAOYSA-N
XLogP2.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.15
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate (CID 130114949) is tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=CC(Br)C1.
What is the InChIKey of tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is KMPZGCZOGMLILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2/c1-10(2,3)14-9(13)12-6-4-5-8(11)7-12/h4-5,8H,6-7H2,1-3H3.
What are the key properties of tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 262.15 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-bromo-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 130114949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).