tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate

C14H21NO2 — CID 123577229

IUPACtert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CC(=C)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO2/c1-6-11(2)12-8-7-9-15(10-12)13(16)17-14(3,4)5/h6,8H,1-2,7,9-10H2,3-5H3
InChIKeyLTQVYRJPYGHWHP-UHFFFAOYSA-N
MW235.33 g/mol
LogP3.30
Rot. Bonds2

About tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 123577229) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID123577229
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Nametert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CC(=C)C1=CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H21NO2/c1-6-11(2)12-8-7-9-15(10-12)13(16)17-14(3,4)5/h6,8H,1-2,7,9-10H2,3-5H3
InChIKeyLTQVYRJPYGHWHP-UHFFFAOYSA-N
XLogP3.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-Butyl 2,3,6,7-tetrahydro-1H-azepine-1-carboxylate
CID 12969195
tert-Butyl 4-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 22961112
Tert-butyl 4-(aminomethyl)-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 67373714
tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
Tert-butyl 8-methyl-10-azabicyclo[4.3.1]deca-3,7-diene-10-carboxylate
CID 73040298
Tert-butyl 3-methylidene-2,6-dihydropyridine-1-carboxylate
CID 68076879
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 68306290
4-vinyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 69069403
n-Boc-tetrahydroisoquinoline
CID 69486429
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-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 123577229) is tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate is C=CC(=C)C1=CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is LTQVYRJPYGHWHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO2/c1-6-11(2)12-8-7-9-15(10-12)13(16)17-14(3,4)5/h6,8H,1-2,7,9-10H2,3-5H3.
What are the key properties of tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-buta-1,3-dien-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 123577229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).