tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate

C19H32FNO2 — CID 91244390

IUPACtert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCC(C)C1=C(CCCC=CF)N(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C19H32FNO2/c1-6-15(2)16-11-10-14-21(18(22)23-19(3,4)5)17(16)12-8-7-9-13-20/h9,13,15H,6-8,10-12,14H2,1-5H3
InChIKeyRRMGPCKKQYPGCQ-UHFFFAOYSA-N
MW325.47 g/mol
LogP5.97
Rot. Bonds6

About tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 91244390) has the molecular formula C19H32FNO2 and a molecular weight of 325.47 g/mol. Its IUPAC name is tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID91244390
Molecular FormulaC19H32FNO2
Molecular Weight325.47 g/mol
Exact Mass325.24
IUPAC Nametert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCCC(C)C1=C(CCCC=CF)N(C(=O)OC(C)(C)C)CCC1
InChIInChI=1S/C19H32FNO2/c1-6-15(2)16-11-10-14-21(18(22)23-19(3,4)5)17(16)12-8-7-9-13-20/h9,13,15H,6-8,10-12,14H2,1-5H3
InChIKeyRRMGPCKKQYPGCQ-UHFFFAOYSA-N
XLogP5.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.47
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate (CID 91244390) is tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate is CCC(C)C1=C(CCCC=CF)N(C(=O)OC(C)(C)C)CCC1.
What is the InChIKey of tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is RRMGPCKKQYPGCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32FNO2/c1-6-15(2)16-11-10-14-21(18(22)23-19(3,4)5)17(16)12-8-7-9-13-20/h9,13,15H,6-8,10-12,14H2,1-5H3.
What are the key properties of tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 325.47 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-butan-2-yl-6-(5-fluoropent-4-enyl)-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 91244390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).