tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

C16H23N5O4 — CID 169033535

IUPACtert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2c1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C16H23N5O4/c1-16(2,3)25-15(22)20-9-10-4-5-11(20)8-19(10)13-7-6-12(21(23)24)14(17)18-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,17,18)/t10-,11-/m1/s1
InChIKeySPRFESOFZOHUQI-GHMZBOCLSA-N
MW349.39 g/mol
LogP2.16
Rot. Bonds2

About tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate

tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (PubChem CID 169033535) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
PubChem CID169033535
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Nametert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2c1ccc([N+](=O)[O-])c(N)n1
InChIInChI=1S/C16H23N5O4/c1-16(2,3)25-15(22)20-9-10-4-5-11(20)8-19(10)13-7-6-12(21(23)24)14(17)18-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,17,18)/t10-,11-/m1/s1
InChIKeySPRFESOFZOHUQI-GHMZBOCLSA-N
XLogP2.16
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.16
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'}

Analyze tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,4S)-5-[5-nitro-6-(pyridin-4-ylamino)-2-pyridinyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 169033408
tert-butyl 2-(6-amino-5-nitro-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 169033421
tert-butyl (1R,4R)-5-[6-[(2-methyl-4-pyridinyl)amino]-5-nitro-2-pyridinyl]-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 169033337
tert-butyl (1S,4R)-5-(5-amino-2-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 155222967
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313
8-(6-amino-5-nitro-2-pyridinyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 79816393
1-(6-amino-5-nitro-2-pyridinyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79827817
methyl 1-(6-amino-5-nitro-2-pyridinyl)piperidine-2-carboxylate
CID 115538245
1-(6-amino-5-nitro-2-pyridinyl)pyrrolidine-3-carboxylic acid
CID 79825655
6-(3-amino-4-methylpyrrolidin-1-yl)-3-nitropyridin-2-amine
CID 103577786
tert-butyl (3aR,6aR)-1-(6-methoxy-5-nitro-2-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
CID 118253104
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate (CID 169033535) is tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC[C@@H]1CN2c1ccc([N+](=O)[O-])c(N)n1.
What is the InChIKey of tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is SPRFESOFZOHUQI-GHMZBOCLSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-16(2,3)25-15(22)20-9-10-4-5-11(20)8-19(10)13-7-6-12(21(23)24)14(17)18-13/h6-7,10-11H,4-5,8-9H2,1-3H3,(H2,17,18)/t10-,11-/m1/s1.
What are the key properties of tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate?
tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.16, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,4R)-5-(6-amino-5-nitro-2-pyridinyl)-2,5-diazabicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 169033535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).