tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C17H21FN2O4 — CID 167700001

IUPACtert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(F)ccc([N+](=O)[O-])c1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H21FN2O4/c1-11-13(18)5-6-14(20(22)23)15(11)12-7-9-19(10-8-12)16(21)24-17(2,3)4/h5-7H,8-10H2,1-4H3
InChIKeyYFTAILKQIMEZCU-UHFFFAOYSA-N
MW336.36 g/mol
LogP4.07
Rot. Bonds2

About tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 167700001) has the molecular formula C17H21FN2O4 and a molecular weight of 336.36 g/mol. Its IUPAC name is tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID167700001
Molecular FormulaC17H21FN2O4
Molecular Weight336.36 g/mol
Exact Mass336.15
IUPAC Nametert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCc1c(F)ccc([N+](=O)[O-])c1C1=CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H21FN2O4/c1-11-13(18)5-6-14(20(22)23)15(11)12-7-9-19(10-8-12)16(21)24-17(2,3)4/h5-7H,8-10H2,1-4H3
InChIKeyYFTAILKQIMEZCU-UHFFFAOYSA-N
XLogP4.07
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 ≤ 54.07
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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Related Compounds

tert-butyl 4-[2-fluoro-6-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 118483528
tert-butyl 4-(2,2-dimethyl-7-nitro-3H-1-benzofuran-4-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122648732
tert-butyl 4-(4-fluoronaphthalen-1-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 130377999
tert-butyl 4-(5-fluoro-2,4-dihydroxyphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67422663
[4-fluoro-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]phenyl]-oxoazanium
CID 143181570
tert-butyl 4-(2-fluoro-4-methoxycarbonyl-6-methylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 177300742
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 4-[4-(trifluoromethyl)phenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 18364827
tert-butyl 4-(4-aminophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 53415310
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
tert-butyl 4-[2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]-3-nitrophenyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174385580
tert-butyl 4-[2-(4-chloro-2-fluorophenyl)-5-fluoro-2-methyl-1,3-benzodioxol-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167011218

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 167700001) is tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is Cc1c(F)ccc([N+](=O)[O-])c1C1=CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is YFTAILKQIMEZCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O4/c1-11-13(18)5-6-14(20(22)23)15(11)12-7-9-19(10-8-12)16(21)24-17(2,3)4/h5-7H,8-10H2,1-4H3.
What are the key properties of tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 336.36 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-fluoro-2-methyl-6-nitrophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 167700001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).