tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

C10H19N3O2 — CID 163286603

IUPACtert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2NCNC2C1
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-4-7-8(5-13)12-6-11-7/h7-8,11-12H,4-6H2,1-3H3
InChIKeySQYAUACSXHGYIA-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.12
Rot. Bonds

About tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate

tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 163286603) has the molecular formula C10H19N3O2 and a molecular weight of 213.28 g/mol. Its IUPAC name is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID163286603
Molecular FormulaC10H19N3O2
Molecular Weight213.28 g/mol
Exact Mass213.15
IUPAC Nametert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2NCNC2C1
InChIInChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-4-7-8(5-13)12-6-11-7/h7-8,11-12H,4-6H2,1-3H3
InChIKeySQYAUACSXHGYIA-UHFFFAOYSA-N
XLogP0.12
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine-6-carboxylate
CID 68729079
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrazole-5-carboxylate
CID 169078814
tert-butyl (4aS,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine-6-carboxylate
CID 95002398
tert-butyl 2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 130003318
tert-butyl (5aR,8aS)-2,3,4,5,5a,6,8,8a-octahydro-1H-pyrrolo[3,4-b]azepine-7-carboxylate
CID 82387774
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3,8-diazabicyclo[3.2.1]octane-3-carboxylate;ethane
CID 168903998
tert-butyl (3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole-5-carboxylate
CID 6558904

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 163286603) is tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1CC2NCNC2C1.
What is the InChIKey of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is SQYAUACSXHGYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N3O2/c1-10(2,3)15-9(14)13-4-7-8(5-13)12-6-11-7/h7-8,11-12H,4-6H2,1-3H3.
What are the key properties of tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 213.28 g/mol, XLogP of 0.12, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 163286603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).