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

C14H25N3O2 — CID 67311327

IUPACtert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C(C)(C)C)NC2C1
InChIInChI=1S/C14H25N3O2/c1-13(2,3)11-15-9-7-17(8-10(9)16-11)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,15,16)
InChIKeyIJGHNDIZYCYAKH-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.02
Rot. Bonds

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

tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (PubChem CID 67311327) has the molecular formula C14H25N3O2 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
PubChem CID67311327
Molecular FormulaC14H25N3O2
Molecular Weight267.37 g/mol
Exact Mass267.19
IUPAC Nametert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2N=C(C(C)(C)C)NC2C1
InChIInChI=1S/C14H25N3O2/c1-13(2,3)11-15-9-7-17(8-10(9)16-11)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,15,16)
InChIKeyIJGHNDIZYCYAKH-UHFFFAOYSA-N
XLogP2.02
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The IUPAC name of tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate (CID 67311327) is tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate.
What is the SMILES notation for tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The canonical SMILES for tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is CC(C)(C)OC(=O)N1CC2N=C(C(C)(C)C)NC2C1.
What is the InChIKey of tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
The InChIKey is IJGHNDIZYCYAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2/c1-13(2,3)11-15-9-7-17(8-10(9)16-11)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3,(H,15,16).
What are the key properties of tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate?
tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate has a molecular weight of 267.37 g/mol, XLogP of 2.02, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-tert-butyl-3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-d]imidazole-5-carboxylate is sourced from PubChem (CID 67311327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).