tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate

C17H21FN2O4 — CID 102460315

IUPACtert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CC[C@@H]([N+](=O)[O-])[C@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN2O4/c1-11-8-9-14(20(22)23)15(12-6-5-7-13(18)10-12)19(11)16(21)24-17(2,3)4/h5-8,10,14-15H,9H2,1-4H3/t14-,15+/m1/s1
InChIKeyMFRZHWWWFXZCQU-CABCVRRESA-N
MW336.36 g/mol
LogP4.06
Rot. Bonds2

About tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate

tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate (PubChem CID 102460315) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate
PubChem CID102460315
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Nametert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CC[C@@H]([N+](=O)[O-])[C@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H21FN2O4/c1-11-8-9-14(20(22)23)15(12-6-5-7-13(18)10-12)19(11)16(21)24-17(2,3)4/h5-8,10,14-15H,9H2,1-4H3/t14-,15+/m1/s1
InChIKeyMFRZHWWWFXZCQU-CABCVRRESA-N
XLogP4.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate (CID 102460315) is tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate is CC1=CC[C@@H]([N+](=O)[O-])[C@H](c2cccc(F)c2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is MFRZHWWWFXZCQU-CABCVRRESA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-11-8-9-14(20(22)23)15(12-6-5-7-13(18)10-12)19(11)16(21)24-17(2,3)4/h5-8,10,14-15H,9H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate?
tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 4.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(3-fluorophenyl)-6-methyl-3-nitro-3,4-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 102460315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).