tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate

C15H21FN4O4 — CID 163381786

IUPACtert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21FN4O4/c1-15(2,3)24-14(21)19-6-4-11(5-7-19)18-13-12(20(22)23)8-10(16)9-17-13/h8-9,11H,4-7H2,1-3H3,(H,17,18)
InChIKeyQMCMCOLOKCLNSX-UHFFFAOYSA-N
MW340.36 g/mol
LogP2.94
Rot. Bonds3

About tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 163381786) has the molecular formula C15H21FN4O4 and a molecular weight of 340.36 g/mol. Its IUPAC name is tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID163381786
Molecular FormulaC15H21FN4O4
Molecular Weight340.36 g/mol
Exact Mass340.15
IUPAC Nametert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(F)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H21FN4O4/c1-15(2,3)24-14(21)19-6-4-11(5-7-19)18-13-12(20(22)23)8-10(16)9-17-13/h8-9,11H,4-7H2,1-3H3,(H,17,18)
InChIKeyQMCMCOLOKCLNSX-UHFFFAOYSA-N
XLogP2.94
TPSA97.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.36
LogP ≤ 52.94
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate (CID 163381786) is tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(F)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is QMCMCOLOKCLNSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21FN4O4/c1-15(2,3)24-14(21)19-6-4-11(5-7-19)18-13-12(20(22)23)8-10(16)9-17-13/h8-9,11H,4-7H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 340.36 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-fluoro-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 163381786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).