tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate

C23H25FN2O5 — CID 122472988

IUPACtert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OC(C)(C)C)(c3ccc(F)cc3)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25FN2O5/c1-15-5-10-18(19(13-15)26(29)30)25-14-23(12-11-20(25)27,21(28)31-22(2,3)4)16-6-8-17(24)9-7-16/h5-10,13H,11-12,14H2,1-4H3
InChIKeyJGYHBZLEYKOGPD-UHFFFAOYSA-N
MW428.46 g/mol
LogP4.45
Rot. Bonds4

About tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate

tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate (PubChem CID 122472988) has the molecular formula C23H25FN2O5 and a molecular weight of 428.46 g/mol. Its IUPAC name is tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate
PubChem CID122472988
Molecular FormulaC23H25FN2O5
Molecular Weight428.46 g/mol
Exact Mass428.17
IUPAC Nametert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate
SMILESCc1ccc(N2CC(C(=O)OC(C)(C)C)(c3ccc(F)cc3)CCC2=O)c([N+](=O)[O-])c1
InChIInChI=1S/C23H25FN2O5/c1-15-5-10-18(19(13-15)26(29)30)25-14-23(12-11-20(25)27,21(28)31-22(2,3)4)16-6-8-17(24)9-7-16/h5-10,13H,11-12,14H2,1-4H3
InChIKeyJGYHBZLEYKOGPD-UHFFFAOYSA-N
XLogP4.45
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 54.45
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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Related Compounds

tert-butyl 3-methyl-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate
CID 134194715
(2S)-4-(4-fluoro-2-nitrophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 86810648
tert-butyl N-[1-(4-methyl-2-nitrophenyl)piperidin-4-yl]carbamate
CID 69042348
tert-butyl 1-(2-amino-5-fluorophenyl)cyclopropane-1-carboxylate
CID 177077160
tert-butyl 4-(4-fluoro-2-nitrophenyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1,4-difluoro-2-nitrobenzene
CID 162059221
4-ethenyl-1-(4-methyl-2-nitrophenyl)pyrrolidin-2-one
CID 168684764
1-[4-[4-(4-fluorophenyl)piperazin-1-yl]-3-nitrophenyl]pyrrolidine-2,5-dione
CID 5204139
tert-butyl N-[1-(4-fluoro-2-nitrophenyl)piperidin-4-yl]carbamate
CID 53255560
tert-butyl (3R)-3-(5-methoxy-2-nitrophenyl)-1-methylpyrrolidine-3-carboxylate
CID 71746868
2-methyl-2-[4-(4-methyl-2-nitrophenyl)piperazin-1-yl]propanenitrile
CID 63344088
tert-butyl (3S)-3-(4-fluorophenyl)-5-methyl-2-oxo-3-phenylsulfanylindole-1-carboxylate
CID 134848064
1-O-tert-butyl 2-O-ethyl 1-(3-fluoro-4-nitrophenyl)cyclopropane-1,2-dicarboxylate
CID 122392422

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate?
The IUPAC name of tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate (CID 122472988) is tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate?
The canonical SMILES for tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate is Cc1ccc(N2CC(C(=O)OC(C)(C)C)(c3ccc(F)cc3)CCC2=O)c([N+](=O)[O-])c1.
What is the InChIKey of tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate?
The InChIKey is JGYHBZLEYKOGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O5/c1-15-5-10-18(19(13-15)26(29)30)25-14-23(12-11-20(25)27,21(28)31-22(2,3)4)16-6-8-17(24)9-7-16/h5-10,13H,11-12,14H2,1-4H3.
What are the key properties of tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate?
tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate has a molecular weight of 428.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-fluorophenyl)-1-(4-methyl-2-nitrophenyl)-6-oxopiperidine-3-carboxylate is sourced from PubChem (CID 122472988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).