tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

C12H21N3O3 — CID 122432483

IUPACtert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(N=O)CC2C1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14-6-9-4-5-15(13-17)8-10(9)7-14/h9-10H,4-8H2,1-3H3
InChIKeyCDUROCPIYLDHPI-UHFFFAOYSA-N
MW255.32 g/mol
LogP1.86
Rot. Bonds1

About tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate

tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (PubChem CID 122432483) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
PubChem CID122432483
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Nametert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CCN(N=O)CC2C1
InChIInChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14-6-9-4-5-15(13-17)8-10(9)7-14/h9-10H,4-8H2,1-3H3
InChIKeyCDUROCPIYLDHPI-UHFFFAOYSA-N
XLogP1.86
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}

Analyze tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl 5-methyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate
CID 130746814
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
CID 63788488
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl (1S,6R)-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124704176
tert-butyl (3aS,8aR)-3,3a,4,5,6,7,8,8a-octahydro-1H-pyrrolo[3,4-d]azepine-2-carboxylate
CID 71306003
tert-butyl 1,3,3a,4,5,7,8,8a-octahydrothiepino[4,5-c]pyrrole-2-carboxylate
CID 155725053
ditert-butyl 2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1,5-dicarboxylate
CID 77134389
tert-butyl 5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 22594656
tert-butyl 8-hydroxy-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 58338096
tert-butyl (3aR)-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 69032277
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate (CID 122432483) is tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CC2CCN(N=O)CC2C1.
What is the InChIKey of tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
The InChIKey is CDUROCPIYLDHPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-12(2,3)18-11(16)14-6-9-4-5-15(13-17)8-10(9)7-14/h9-10H,4-8H2,1-3H3.
What are the key properties of tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate?
tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate has a molecular weight of 255.32 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-nitroso-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-2-carboxylate is sourced from PubChem (CID 122432483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).