benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate

C17H21NO2 — CID 5074529

IUPACbenzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCC1CC=CC(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO2/c1-3-8-16-12-7-9-14(2)18(16)17(19)20-13-15-10-5-4-6-11-15/h3-7,9-11,14,16H,1,8,12-13H2,2H3
InChIKeyZIHKRMPHQOGTEV-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.92
Rot. Bonds4

About benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate

benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 5074529) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID5074529
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Namebenzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCC1CC=CC(C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO2/c1-3-8-16-12-7-9-14(2)18(16)17(19)20-13-15-10-5-4-6-11-15/h3-7,9-11,14,16H,1,8,12-13H2,2H3
InChIKeyZIHKRMPHQOGTEV-UHFFFAOYSA-N
XLogP3.92
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 5074529) is benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate is C=CCC1CC=CC(C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZIHKRMPHQOGTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-3-8-16-12-7-9-14(2)18(16)17(19)20-13-15-10-5-4-6-11-15/h3-7,9-11,14,16H,1,8,12-13H2,2H3.
What are the key properties of benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate?
benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 271.36 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-methyl-2-prop-2-enyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 5074529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).