tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

C18H24FNO2 — CID 10662366

IUPACtert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CCc2cccc(F)c2)CC1
InChIInChI=1S/C18H24FNO2/c1-18(2,3)22-17(21)20-11-9-14(10-12-20)7-8-15-5-4-6-16(19)13-15/h4-6,9,13H,7-8,10-12H2,1-3H3
InChIKeyNAWJLVIWSYWQEJ-UHFFFAOYSA-N
MW305.39 g/mol
LogP4.33
Rot. Bonds3

About tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 10662366) has the molecular formula C18H24FNO2 and a molecular weight of 305.39 g/mol. Its IUPAC name is tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID10662366
Molecular FormulaC18H24FNO2
Molecular Weight305.39 g/mol
Exact Mass305.18
IUPAC Nametert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(CCc2cccc(F)c2)CC1
InChIInChI=1S/C18H24FNO2/c1-18(2,3)22-17(21)20-11-9-14(10-12-20)7-8-15-5-4-6-16(19)13-15/h4-6,9,13H,7-8,10-12H2,1-3H3
InChIKeyNAWJLVIWSYWQEJ-UHFFFAOYSA-N
XLogP4.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.39
LogP ≤ 54.33
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 tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 10662366) is tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(CCc2cccc(F)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is NAWJLVIWSYWQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FNO2/c1-18(2,3)22-17(21)20-11-9-14(10-12-20)7-8-15-5-4-6-16(19)13-15/h4-6,9,13H,7-8,10-12H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 305.39 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(3-fluorophenyl)ethyl]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 10662366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).