ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate

C18H23F2NO2 — CID 22228442

IUPACethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2F)CN(C(C)(C)C)CC1
InChIInChI=1S/C18H23F2NO2/c1-5-23-17(22)14-8-9-21(18(2,3)4)11-15(14)13-7-6-12(19)10-16(13)20/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyYWILDRRXAAKBAO-UHFFFAOYSA-N
MW323.38 g/mol
LogP3.79
Rot. Bonds3

About ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate

ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate (PubChem CID 22228442) has the molecular formula C18H23F2NO2 and a molecular weight of 323.38 g/mol. Its IUPAC name is ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
PubChem CID22228442
Molecular FormulaC18H23F2NO2
Molecular Weight323.38 g/mol
Exact Mass323.17
IUPAC Nameethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccc(F)cc2F)CN(C(C)(C)C)CC1
InChIInChI=1S/C18H23F2NO2/c1-5-23-17(22)14-8-9-21(18(2,3)4)11-15(14)13-7-6-12(19)10-16(13)20/h6-7,10H,5,8-9,11H2,1-4H3
InChIKeyYWILDRRXAAKBAO-UHFFFAOYSA-N
XLogP3.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate (CID 22228442) is ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate is CCOC(=O)C1=C(c2ccc(F)cc2F)CN(C(C)(C)C)CC1.
What is the InChIKey of ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
The InChIKey is YWILDRRXAAKBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2NO2/c1-5-23-17(22)14-8-9-21(18(2,3)4)11-15(14)13-7-6-12(19)10-16(13)20/h6-7,10H,5,8-9,11H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate?
ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate has a molecular weight of 323.38 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-5-(2,4-difluorophenyl)-3,6-dihydro-2H-pyridine-4-carboxylate is sourced from PubChem (CID 22228442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).