tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate

C16H20N4O6 — CID 69047240

IUPACtert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)O[C@@H]2CCN(c3ccncc3[N+](=O)[O-])C[C@@H]21
InChIInChI=1S/C16H20N4O6/c1-16(2,3)26-15(22)19-12-9-18(7-5-13(12)25-14(19)21)10-4-6-17-8-11(10)20(23)24/h4,6,8,12-13H,5,7,9H2,1-3H3/t12-,13+/m0/s1
InChIKeyDVMDAFMAYSJLQB-QWHCGFSZSA-N
MW364.36 g/mol
LogP2.32
Rot. Bonds2

About tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate

tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate (PubChem CID 69047240) has the molecular formula C16H20N4O6 and a molecular weight of 364.36 g/mol. Its IUPAC name is tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
PubChem CID69047240
Molecular FormulaC16H20N4O6
Molecular Weight364.36 g/mol
Exact Mass364.14
IUPAC Nametert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)O[C@@H]2CCN(c3ccncc3[N+](=O)[O-])C[C@@H]21
InChIInChI=1S/C16H20N4O6/c1-16(2,3)26-15(22)19-12-9-18(7-5-13(12)25-14(19)21)10-4-6-17-8-11(10)20(23)24/h4,6,8,12-13H,5,7,9H2,1-3H3/t12-,13+/m0/s1
InChIKeyDVMDAFMAYSJLQB-QWHCGFSZSA-N
XLogP2.32
TPSA115.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate with MolForge

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Related Compounds

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CID 68919438
tert-butyl (3aR,7S,7aS)-7-methyl-5-(3-nitro-4-pyridinyl)-2-oxo-3a,6,7,7a-tetrahydro-1,3-benzoxazole-3-carboxylate
CID 86705252
tert-butyl (3aR,7R)-5-(3-amino-4-pyridinyl)-7-methyl-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate
CID 59226412
N-[cyclobutylidene-[(2-methylpropan-2-yl)oxy]methyl]-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 144796860
2-[4-fluoro-1-(3-nitro-4-pyridinyl)piperidin-3-yl]isoindole-1,3-dione
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(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-nitro-3-pyridinyl)piperazine-2-carboxylic acid
CID 86811031
N-methyl-1-(3-nitro-4-pyridinyl)pyrrolidin-3-amine
CID 115300967
2-methyl-2-[1-(3-nitro-4-pyridinyl)piperidin-3-yl]propanoic acid
CID 83199130
1-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]ethanol
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2-[1-(3-nitro-4-pyridinyl)piperidin-4-yl]oxyacetic acid
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CID 129032001

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The IUPAC name of tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate (CID 69047240) is tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate.
What is the SMILES notation for tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The canonical SMILES for tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)O[C@@H]2CCN(c3ccncc3[N+](=O)[O-])C[C@@H]21.
What is the InChIKey of tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
The InChIKey is DVMDAFMAYSJLQB-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H20N4O6/c1-16(2,3)26-15(22)19-12-9-18(7-5-13(12)25-14(19)21)10-4-6-17-8-11(10)20(23)24/h4,6,8,12-13H,5,7,9H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate?
tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 2.32, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,7aR)-5-(3-nitro-4-pyridinyl)-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3]oxazolo[4,5-c]pyridine-3-carboxylate is sourced from PubChem (CID 69047240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).