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

C16H24N4O4 — CID 54208510

IUPACtert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCN(c1ncccc1[N+](=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)19-10-7-12(8-11-19)18(4)14-13(20(22)23)6-5-9-17-14/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeyPUGCMNHQLBQJSU-UHFFFAOYSA-N
MW336.39 g/mol
LogP2.83
Rot. Bonds3

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

tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 54208510) has the molecular formula C16H24N4O4 and a molecular weight of 336.39 g/mol. Its IUPAC name is tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID54208510
Molecular FormulaC16H24N4O4
Molecular Weight336.39 g/mol
Exact Mass336.18
IUPAC Nametert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCN(c1ncccc1[N+](=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)19-10-7-12(8-11-19)18(4)14-13(20(22)23)6-5-9-17-14/h5-6,9,12H,7-8,10-11H2,1-4H3
InChIKeyPUGCMNHQLBQJSU-UHFFFAOYSA-N
XLogP2.83
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 52.83
H-Bond Donors ≤ 50
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-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate (CID 54208510) is tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate is CN(c1ncccc1[N+](=O)[O-])C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is PUGCMNHQLBQJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O4/c1-16(2,3)24-15(21)19-10-7-12(8-11-19)18(4)14-13(20(22)23)6-5-9-17-14/h5-6,9,12H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 2.83, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[methyl-(3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 54208510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).