tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C16H24BrNO2 — CID 72991332

IUPACtert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCC1C=C(Br)CC(CC=C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrNO2/c1-6-8-13-10-12(17)11-14(9-7-2)18(13)15(19)20-16(3,4)5/h6-7,10,13-14H,1-2,8-9,11H2,3-5H3
InChIKeyBATWFGGGRSPQHC-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.80
Rot. Bonds4

About tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 72991332) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID72991332
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC Nametert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCC1C=C(Br)CC(CC=C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H24BrNO2/c1-6-8-13-10-12(17)11-14(9-7-2)18(13)15(19)20-16(3,4)5/h6-7,10,13-14H,1-2,8-9,11H2,3-5H3
InChIKeyBATWFGGGRSPQHC-UHFFFAOYSA-N
XLogP4.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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-bromo-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 130114949
tert-butyl 2-(bromomethyl)-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 154809637
Tert-butyl 10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 72990834
N-t-butoxycarbonyl-8-bromo-10-azabicyclo[4.3.1]deca-3,7-diene
CID 73050129
tert-butyl 2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 72996213
tert-butyl 4-methyl-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 72998872
tert-butyl N-cyclohex-2-en-1-yl-N-prop-2-enylcarbamate
CID 135043965
tert-Butyl 4-bromo-3-fluoro-3,6-dihydropyridine-1(2H)-carboxylate
CID 177847567
N-Ethyl-N-(cyclohex-3-enyl)-carbamic acid tert-butyl ester
CID 66707577
N-Allyl-N-(cyclohex-3-enyl)-carbamic acid tert-butyl ester
CID 66707728

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 72991332) is tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate is C=CCC1C=C(Br)CC(CC=C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is BATWFGGGRSPQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-6-8-13-10-12(17)11-14(9-7-2)18(13)15(19)20-16(3,4)5/h6-7,10,13-14H,1-2,8-9,11H2,3-5H3.
What are the key properties of tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 342.28 g/mol, XLogP of 4.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 72991332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).