tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate

C16H20BrFN4O5 — CID 134398023

IUPACtert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20BrFN4O5/c1-15(2,3)27-14(24)21-6-4-5-16(18,9-21)13(23)20-12-11(22(25)26)7-10(17)8-19-12/h7-8H,4-6,9H2,1-3H3,(H,19,20,23)
InChIKeyBDPNGTYNTJKVQL-UHFFFAOYSA-N
MW447.26 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate

tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate (PubChem CID 134398023) has the molecular formula C16H20BrFN4O5 and a molecular weight of 447.26 g/mol. Its IUPAC name is tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
PubChem CID134398023
Molecular FormulaC16H20BrFN4O5
Molecular Weight447.26 g/mol
Exact Mass446.06
IUPAC Nametert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2ncc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C16H20BrFN4O5/c1-15(2,3)27-14(24)21-6-4-5-16(18,9-21)13(23)20-12-11(22(25)26)7-10(17)8-19-12/h7-8H,4-6,9H2,1-3H3,(H,19,20,23)
InChIKeyBDPNGTYNTJKVQL-UHFFFAOYSA-N
XLogP3.43
TPSA114.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.26
LogP ≤ 53.43
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

tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 134418918
tert-butyl 3-[(3-amino-6-phenyl-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate
CID 139301687
tert-butyl 3-fluoro-3-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridazin-3-yl]carbamoyl]piperidine-1-carboxylate
CID 142318569
methyl (3S)-1-(5-bromo-3-nitro-2-pyridinyl)-3-fluoropyrrolidine-3-carboxylate
CID 97321251
tert-butyl N-[(1R,3S)-3-[(5-bromo-3-nitro-2-pyridinyl)amino]cyclohexyl]carbamate
CID 170646256
5-bromo-4-fluoro-2-nitroaniline;tert-butyl pyrrolidine-1-carboxylate
CID 155729383
tert-butyl 3-(5-bromo-2-nitroanilino)piperidine-1-carboxylate
CID 175907285
1-[[(5-bromo-3-nitro-2-pyridinyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113312185
tert-butyl 7-(3-fluoro-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate
CID 166472130
1-O-tert-butyl 3-O-ethyl (3R)-3-fluoropiperidine-1,3-dicarboxylate
CID 86334070
4-[(5-bromo-3-nitro-2-pyridinyl)amino]-2,2-dimethylbutanoic acid
CID 114285521
5-bromo-2-nitroaniline;tert-butyl 3-[[2-amino-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]-3-fluoropiperidine-1-carboxylate;tert-butyl 3-fluoro-3-[[2-nitro-5-(1H-pyrazol-5-yl)phenyl]carbamoyl]piperidine-1-carboxylate;tert-butyl 3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carboxylate;2-(3-fluoropiperidin-3-yl)-6-(1H-pyrazol-5-yl)-1H-benzimidazole;3-fluoro-3-[6-(1H-pyrazol-5-yl)-1H-benzimidazol-2-yl]piperidine-1-carbonitrile;2-nitro-5-(1H-pyrazol-5-yl)aniline
CID 159014831

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate (CID 134398023) is tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(F)(C(=O)Nc2ncc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
The InChIKey is BDPNGTYNTJKVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrFN4O5/c1-15(2,3)27-14(24)21-6-4-5-16(18,9-21)13(23)20-12-11(22(25)26)7-10(17)8-19-12/h7-8H,4-6,9H2,1-3H3,(H,19,20,23).
What are the key properties of tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate?
tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate has a molecular weight of 447.26 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-bromo-3-nitro-2-pyridinyl)carbamoyl]-3-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 134398023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).