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

C16H21FN2O2 — CID 54304992

IUPACtert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(N)cc2F)CC1
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(18)10-14(13)17/h4-6,10H,7-9,18H2,1-3H3
InChIKeySGWGUQJARHMANT-UHFFFAOYSA-N
MW292.35 g/mol
LogP3.43
Rot. Bonds1

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

tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 54304992) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID54304992
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Nametert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(c2ccc(N)cc2F)CC1
InChIInChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(18)10-14(13)17/h4-6,10H,7-9,18H2,1-3H3
InChIKeySGWGUQJARHMANT-UHFFFAOYSA-N
XLogP3.43
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 53.43
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-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 54304992) is tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(c2ccc(N)cc2F)CC1.
What is the InChIKey of tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is SGWGUQJARHMANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-16(2,3)21-15(20)19-8-6-11(7-9-19)13-5-4-12(18)10-14(13)17/h4-6,10H,7-9,18H2,1-3H3.
What are the key properties of tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(4-amino-2-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 292.35 g/mol, XLogP of 3.43, 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-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 54304992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).