tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate

C17H19FN2O4 — CID 126736818

IUPACtert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate
SMILESCc1cc([N+](=O)[O-])c(F)cc1C1=CC(C(=O)OC(C)(C)C)=NCC1
InChIInChI=1S/C17H19FN2O4/c1-10-7-15(20(22)23)13(18)9-12(10)11-5-6-19-14(8-11)16(21)24-17(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyWERZEOWVHALLGM-UHFFFAOYSA-N
MW334.35 g/mol
LogP3.61
Rot. Bonds3

About tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate

tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate (PubChem CID 126736818) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate
PubChem CID126736818
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Nametert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate
SMILESCc1cc([N+](=O)[O-])c(F)cc1C1=CC(C(=O)OC(C)(C)C)=NCC1
InChIInChI=1S/C17H19FN2O4/c1-10-7-15(20(22)23)13(18)9-12(10)11-5-6-19-14(8-11)16(21)24-17(2,3)4/h7-9H,5-6H2,1-4H3
InChIKeyWERZEOWVHALLGM-UHFFFAOYSA-N
XLogP3.61
TPSA81.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate?
The IUPAC name of tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate (CID 126736818) is tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate.
What is the SMILES notation for tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate?
The canonical SMILES for tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate is Cc1cc([N+](=O)[O-])c(F)cc1C1=CC(C(=O)OC(C)(C)C)=NCC1.
What is the InChIKey of tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate?
The InChIKey is WERZEOWVHALLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c1-10-7-15(20(22)23)13(18)9-12(10)11-5-6-19-14(8-11)16(21)24-17(2,3)4/h7-9H,5-6H2,1-4H3.
What are the key properties of tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate?
tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate has a molecular weight of 334.35 g/mol, XLogP of 3.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-fluoro-2-methyl-4-nitrophenyl)-2,3-dihydropyridine-6-carboxylate is sourced from PubChem (CID 126736818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).