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

C13H23N3O2 — CID 67309952

IUPACtert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)C1=NC2CN(C(=O)OC(C)(C)C)CC2N1
InChIInChI=1S/C13H23N3O2/c1-8(2)11-14-9-6-16(7-10(9)15-11)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,15)
InChIKeyYPZPUXBAISONMC-UHFFFAOYSA-N
MW253.35 g/mol
LogP1.63
Rot. Bonds1

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

tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 67309952) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID67309952
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Nametert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)C1=NC2CN(C(=O)OC(C)(C)C)CC2N1
InChIInChI=1S/C13H23N3O2/c1-8(2)11-14-9-6-16(7-10(9)15-11)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,15)
InChIKeyYPZPUXBAISONMC-UHFFFAOYSA-N
XLogP1.63
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 67309952) is tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)C1=NC2CN(C(=O)OC(C)(C)C)CC2N1.
What is the InChIKey of tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is YPZPUXBAISONMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-8(2)11-14-9-6-16(7-10(9)15-11)12(17)18-13(3,4)5/h8-10H,6-7H2,1-5H3,(H,14,15).
What are the key properties of tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 253.35 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-propan-2-yl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 67309952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).