tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate

C16H24N4O5 — CID 67130835

IUPACtert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCOc1ccc([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H24N4O5/c1-16(2,3)25-15(21)19-9-7-11(8-10-19)17-14-12(20(22)23)5-6-13(18-14)24-4/h5-6,11H,7-10H2,1-4H3,(H,17,18)
InChIKeyJJXRSPOMVZQHBZ-UHFFFAOYSA-N
MW352.39 g/mol
LogP2.81
Rot. Bonds4

About tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate

tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate (PubChem CID 67130835) has the molecular formula C16H24N4O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
PubChem CID67130835
Molecular FormulaC16H24N4O5
Molecular Weight352.39 g/mol
Exact Mass352.17
IUPAC Nametert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate
SMILESCOc1ccc([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C16H24N4O5/c1-16(2,3)25-15(21)19-9-7-11(8-10-19)17-14-12(20(22)23)5-6-13(18-14)24-4/h5-6,11H,7-10H2,1-4H3,(H,17,18)
InChIKeyJJXRSPOMVZQHBZ-UHFFFAOYSA-N
XLogP2.81
TPSA106.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(6-methoxy-3-nitro-2-pyridinyl)amino]cyclohexane-1-carboxamide
CID 115321461
N-(4,4-dimethylcyclohexyl)-6-methoxy-3-nitropyridin-2-amine
CID 115321551
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 4-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]piperidine-1-carboxylate
CID 163381732
N-cyclopropyl-3-[(6-methoxy-3-nitro-2-pyridinyl)amino]propanamide
CID 115321580
tert-butyl 4-[(3-bromo-5-nitro-4-pyridinyl)amino]piperidine-1-carboxylate
CID 68897720
tert-butyl 4-(3-fluoro-2-nitroanilino)piperidine-1-carboxylate
CID 53255496
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
6-methoxy-N-(3-methylsulfanylcyclohexyl)-3-nitropyridin-2-amine
CID 103739215
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-(4-fluoro-3-nitroanilino)azepane-1-carboxylate
CID 113361471

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate (CID 67130835) is tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate is COc1ccc([N+](=O)[O-])c(NC2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
The InChIKey is JJXRSPOMVZQHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O5/c1-16(2,3)25-15(21)19-9-7-11(8-10-19)17-14-12(20(22)23)5-6-13(18-14)24-4/h5-6,11H,7-10H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate?
tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(6-methoxy-3-nitro-2-pyridinyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 67130835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).