tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate

C16H22N4O4 — CID 155613036

IUPACtert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H](C1)N(c1ccc([N+](=O)[O-])nc1)C2
InChIInChI=1S/C16H22N4O4/c1-16(2,3)24-15(21)18-8-11-6-13(10-18)19(9-11)12-4-5-14(17-7-12)20(22)23/h4-5,7,11,13H,6,8-10H2,1-3H3/t11?,13-/m1/s1
InChIKeyXBAQLCIVJQAELS-GLGOKHISSA-N
MW334.38 g/mol
LogP2.44
Rot. Bonds2

About tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate

tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 155613036) has the molecular formula C16H22N4O4 and a molecular weight of 334.38 g/mol. Its IUPAC name is tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
PubChem CID155613036
Molecular FormulaC16H22N4O4
Molecular Weight334.38 g/mol
Exact Mass334.16
IUPAC Nametert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2C[C@H](C1)N(c1ccc([N+](=O)[O-])nc1)C2
InChIInChI=1S/C16H22N4O4/c1-16(2,3)24-15(21)18-8-11-6-13(10-18)19(9-11)12-4-5-14(17-7-12)20(22)23/h4-5,7,11,13H,6,8-10H2,1-3H3/t11?,13-/m1/s1
InChIKeyXBAQLCIVJQAELS-GLGOKHISSA-N
XLogP2.44
TPSA88.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 52.44
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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Related Compounds

CID 169205520
CID 169205520
tert-butyl 6-(6-amino-3-pyridinyl)-3,6-diazabicyclo[3.2.2]nonane-3-carboxylate
CID 123588083
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
(4R)-5-(6-nitro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 67513573
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 67355839
methoxy-[5-[(2S)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-pyridinyl]-oxoazanium
CID 156735964
tert-butyl 3-[4-(4-nitrophenyl)piperazin-1-yl]azetidine-1-carboxylate
CID 166143206
tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 162681796
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
tert-butyl 5-(4-nitrophenyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 59410313

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate (CID 155613036) is tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate is CC(C)(C)OC(=O)N1CC2C[C@H](C1)N(c1ccc([N+](=O)[O-])nc1)C2.
What is the InChIKey of tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is XBAQLCIVJQAELS-GLGOKHISSA-N. The full InChI is InChI=1S/C16H22N4O4/c1-16(2,3)24-15(21)18-8-11-6-13(10-18)19(9-11)12-4-5-14(17-7-12)20(22)23/h4-5,7,11,13H,6,8-10H2,1-3H3/t11?,13-/m1/s1.
What are the key properties of tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate?
tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 334.38 g/mol, XLogP of 2.44, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 155613036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).