tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C11H18BrNO2 — CID 70652813

IUPACtert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CBr)CC1
InChIInChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4H,5-8H2,1-3H3
InChIKeyJCJDUPMRVJZCPN-UHFFFAOYSA-N
MW276.17 g/mol
LogP2.95
Rot. Bonds1

About tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70652813) has the molecular formula C11H18BrNO2 and a molecular weight of 276.17 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID70652813
Molecular FormulaC11H18BrNO2
Molecular Weight276.17 g/mol
Exact Mass275.05
IUPAC Nametert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CBr)CC1
InChIInChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4H,5-8H2,1-3H3
InChIKeyJCJDUPMRVJZCPN-UHFFFAOYSA-N
XLogP2.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.17
LogP ≤ 52.95
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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Related Compounds

tert-Butyl 4-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 22961112
tert-Butyl 4-bromo-5,6-dihydropyridine-1(2H)-carboxylate
CID 44239841
Tert-butyl 5-bromo-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 71565253
tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
Tert-butyl 3-bromo-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 130114949
Tert-butyl 5-bromo-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 131050813
Tert-butyl 4-bromo-5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 146155414
tert-butyl 2-(bromomethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 154809637
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 68306290
1,1-Dimethylethyl 2,3,6,7-tetrahydro-4-methyl-1H-azepine-1-carboxylate
CID 90295943
Tert-butyl 4,5-dimethyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 101496402
t-Butyl 4-(3-methylbut-2-en-1-yl)-3,6-dihydro-pyridine-1(2h)-carboxylate
CID 129754490

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70652813) is tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CBr)CC1.
What is the InChIKey of tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is JCJDUPMRVJZCPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18BrNO2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13/h4H,5-8H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 276.17 g/mol, XLogP of 2.95, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70652813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).