tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate

C17H21FN4O4 — CID 75487542

IUPACtert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(F)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)21-6-4-12(5-7-21)20-14-9-13(18)11(10-19)8-15(14)22(24)25/h8-9,12,20H,4-7H2,1-3H3
InChIKeyCLTAELQMMXJIQF-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.42
Rot. Bonds3

About tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate

tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate (PubChem CID 75487542) has the molecular formula C17H21FN4O4 and a molecular weight of 364.38 g/mol. Its IUPAC name is tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
PubChem CID75487542
Molecular FormulaC17H21FN4O4
Molecular Weight364.38 g/mol
Exact Mass364.15
IUPAC Nametert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2cc(F)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)21-6-4-12(5-7-21)20-14-9-13(18)11(10-19)8-15(14)22(24)25/h8-9,12,20H,4-7H2,1-3H3
InChIKeyCLTAELQMMXJIQF-UHFFFAOYSA-N
XLogP3.42
TPSA108.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-(4-bromo-5-chloro-2-nitroanilino)piperidine-1-carboxylate
CID 157023735
tert-butyl 4-(3,5-difluoro-2-nitroanilino)piperidine-1-carboxylate
CID 71055097
tert-butyl 4-(2,3,4-trifluoro-6-nitroanilino)piperidine-1-carboxylate
CID 140763120
tert-butyl 4-(4-methoxycarbonyl-5-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 59846748
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471
tert-butyl 4-(4-bromo-2-cyanoanilino)piperidine-1-carboxylate
CID 67188470
tert-butyl 4-(5-cyclobutyl-3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 143429988
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate (CID 75487542) is tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2cc(F)c(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate?
The InChIKey is CLTAELQMMXJIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN4O4/c1-17(2,3)26-16(23)21-6-4-12(5-7-21)20-14-9-13(18)11(10-19)8-15(14)22(24)25/h8-9,12,20H,4-7H2,1-3H3.
What are the key properties of tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate?
tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate has a molecular weight of 364.38 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-cyano-5-fluoro-2-nitroanilino)piperidine-1-carboxylate is sourced from PubChem (CID 75487542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).