tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate

C12H22N2O2 — CID 98186300

IUPACtert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESC[C@@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N1
InChIInChI=1S/C12H22N2O2/c1-8-5-9-6-14(7-10(9)13-8)11(15)16-12(2,3)4/h8-10,13H,5-7H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyXWFWZDUHQMTADY-KXUCPTDWSA-N
MW226.32 g/mol
LogP1.60
Rot. Bonds

About tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 98186300) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID98186300
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nametert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESC[C@@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N1
InChIInChI=1S/C12H22N2O2/c1-8-5-9-6-14(7-10(9)13-8)11(15)16-12(2,3)4/h8-10,13H,5-7H2,1-4H3/t8-,9+,10-/m1/s1
InChIKeyXWFWZDUHQMTADY-KXUCPTDWSA-N
XLogP1.60
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate (CID 98186300) is tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate is C[C@@H]1C[C@H]2CN(C(=O)OC(C)(C)C)C[C@H]2N1.
What is the InChIKey of tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is XWFWZDUHQMTADY-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-8-5-9-6-14(7-10(9)13-8)11(15)16-12(2,3)4/h8-10,13H,5-7H2,1-4H3/t8-,9+,10-/m1/s1.
What are the key properties of tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 226.32 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aS,6aS)-2-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 98186300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).