tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate

C10H16BrNO2 — CID 134862889

IUPACtert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC=C1Br
InChIInChI=1S/C10H16BrNO2/c1-10(2,3)14-9(13)12-7-5-4-6-8(12)11/h6H,4-5,7H2,1-3H3
InChIKeyUZEJOTXRPCCAPX-UHFFFAOYSA-N
MW262.15 g/mol
LogP3.25
Rot. Bonds

About tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 134862889) has the molecular formula C10H16BrNO2 and a molecular weight of 262.15 g/mol. Its IUPAC name is tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID134862889
Molecular FormulaC10H16BrNO2
Molecular Weight262.15 g/mol
Exact Mass261.04
IUPAC Nametert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC=C1Br
InChIInChI=1S/C10H16BrNO2/c1-10(2,3)14-9(13)12-7-5-4-6-8(12)11/h6H,4-5,7H2,1-3H3
InChIKeyUZEJOTXRPCCAPX-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate (CID 134862889) is tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC=C1Br.
What is the InChIKey of tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UZEJOTXRPCCAPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO2/c1-10(2,3)14-9(13)12-7-5-4-6-8(12)11/h6H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 262.15 g/mol, XLogP of 3.25, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-bromo-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 134862889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).