tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C16H20N4O5 — CID 67355839

IUPACtert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(=O)N(c1ccc([N+](=O)[O-])nc1)C2
InChIInChI=1S/C16H20N4O5/c1-16(2,3)25-15(22)19-11-4-6-12(19)14(21)18(9-11)10-5-7-13(17-8-10)20(23)24/h5,7-8,11-12H,4,6,9H2,1-3H3
InChIKeyQHRVCXOXWDSBKY-UHFFFAOYSA-N
MW348.36 g/mol
LogP2.10
Rot. Bonds2

About tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 67355839) has the molecular formula C16H20N4O5 and a molecular weight of 348.36 g/mol. Its IUPAC name is tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
PubChem CID67355839
Molecular FormulaC16H20N4O5
Molecular Weight348.36 g/mol
Exact Mass348.14
IUPAC Nametert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(=O)N(c1ccc([N+](=O)[O-])nc1)C2
InChIInChI=1S/C16H20N4O5/c1-16(2,3)25-15(22)19-11-4-6-12(19)14(21)18(9-11)10-5-7-13(17-8-10)20(23)24/h5,7-8,11-12H,4,6,9H2,1-3H3
InChIKeyQHRVCXOXWDSBKY-UHFFFAOYSA-N
XLogP2.10
TPSA105.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.10
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'}

Analyze tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

tert-butyl (5R)-6-(6-nitro-3-pyridinyl)-3,6-diazabicyclo[3.2.1]octane-3-carboxylate
CID 155613036
tert-butyl N-[(3S)-1-(6-nitro-3-pyridinyl)pyrrolidin-3-yl]carbamate
CID 175930356
CID 169205520
CID 169205520
tert-butyl 4-(6-amino-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-(6-nitro-3-pyridinyl)piperazine-1-carboxylate
CID 158946312
tert-butyl 4-[(6-nitro-3-pyridinyl)sulfonyl]piperazine-1-carboxylate
CID 167374586
tert-butyl 2-[1-(6-nitro-3-pyridinyl)piperidine-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 162681796
tert-butyl N-cyclopropyl-N-(6-nitro-3-pyridinyl)carbamate
CID 66907125
tert-butyl 3-(6-amino-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate;tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-1-oxa-3,9-diazaspiro[4.6]undecane-9-carboxylate
CID 161410421
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
tert-butyl N-cyclopropyl-N-[[(2S)-4-(6-nitro-3-pyridinyl)morpholin-2-yl]methyl]carbamate
CID 156652044
tert-butyl 3-(6-nitro-3-pyridinyl)-2,5-dihydropyrrole-1-carboxylate
CID 139390065
5-(3,5-dimethylpiperidin-1-yl)-2-nitropyridine
CID 4780110

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 67355839) is tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(=O)N(c1ccc([N+](=O)[O-])nc1)C2.
What is the InChIKey of tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is QHRVCXOXWDSBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O5/c1-16(2,3)25-15(22)19-11-4-6-12(19)14(21)18(9-11)10-5-7-13(17-8-10)20(23)24/h5,7-8,11-12H,4,6,9H2,1-3H3.
What are the key properties of tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 348.36 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(6-nitro-3-pyridinyl)-2-oxo-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 67355839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).