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

C16H20F2N2O2 — CID 18005318

IUPACtert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(F)cc(N)cc2F)CC1
InChIInChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)20-6-4-10(5-7-20)14-12(17)8-11(19)9-13(14)18/h4,8-9H,5-7,19H2,1-3H3
InChIKeyXCJWZQJSVCDJMI-UHFFFAOYSA-N
MW310.34 g/mol
LogP3.57
Rot. Bonds1

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

tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 18005318) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID18005318
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Nametert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2c(F)cc(N)cc2F)CC1
InChIInChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)20-6-4-10(5-7-20)14-12(17)8-11(19)9-13(14)18/h4,8-9H,5-7,19H2,1-3H3
InChIKeyXCJWZQJSVCDJMI-UHFFFAOYSA-N
XLogP3.57
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 18005318) is tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2c(F)cc(N)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is XCJWZQJSVCDJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-16(2,3)22-15(21)20-6-4-10(5-7-20)14-12(17)8-11(19)9-13(14)18/h4,8-9H,5-7,19H2,1-3H3.
What are the key properties of tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 310.34 g/mol, XLogP of 3.57, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-amino-2,6-difluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 18005318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).