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

C13H21NO2 — CID 10489287

IUPACtert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCC1=CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-8-11-9-6-7-10-14(11)12(15)16-13(2,3)4/h5,9H,1,6-8,10H2,2-4H3
InChIKeyPJYPUJHMMQMSGM-UHFFFAOYSA-N
MW223.32 g/mol
LogP3.48
Rot. Bonds2

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

tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10489287) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID10489287
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Nametert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCC1=CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C13H21NO2/c1-5-8-11-9-6-7-10-14(11)12(15)16-13(2,3)4/h5,9H,1,6-8,10H2,2-4H3
InChIKeyPJYPUJHMMQMSGM-UHFFFAOYSA-N
XLogP3.48
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 6-prop-2-enyl-3,4-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 1,2,3,4-tetrahydropyridine-1-carboxylate
CID 10465102
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 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
tert-butyl 6-butyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 15202059
1-(tert-Butoxycarbonyl)-6-methyl-2-n-undecyl-1,2,3,4-tetrahydropyridine
CID 14892358
4-vinyl-3,6-dihydro-2H-pyridine-1-carboxylic acid tert-butyl ester
CID 69069403
t-Butyl 4-allyl-3,6-dihydropyridine-1(2h)-carboxylate
CID 129754607
tert-butyl (7Z)-8-ethenyl-3,4,5,6-tetrahydro-2H-azocine-1-carboxylate
CID 11042768
Tert-butyl 7-ethenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11333557
Tert-butyl 7-(2-methylpropyl)-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 25171131
tert-butyl 2,6-bis(prop-2-enyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 72996213

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate (CID 10489287) is tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate is C=CCC1=CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is PJYPUJHMMQMSGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-8-11-9-6-7-10-14(11)12(15)16-13(2,3)4/h5,9H,1,6-8,10H2,2-4H3.
What are the key properties of tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 223.32 g/mol, XLogP of 3.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-prop-2-enyl-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10489287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).