tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C12H22N2O3 — CID 58055039

IUPACtert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCO[C@@]12CCN[C@@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H22N2O3/c1-11(2,3)17-10(15)14-7-9-12(8-14,16-4)5-6-13-9/h9,13H,5-8H2,1-4H3/t9-,12-/m1/s1
InChIKeySJQIDPOIMSYNSJ-BXKDBHETSA-N
MW242.32 g/mol
LogP0.98
Rot. Bonds1

About tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 58055039) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID58055039
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Nametert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCO[C@@]12CCN[C@@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C12H22N2O3/c1-11(2,3)17-10(15)14-7-9-12(8-14,16-4)5-6-13-9/h9,13H,5-8H2,1-4H3/t9-,12-/m1/s1
InChIKeySJQIDPOIMSYNSJ-BXKDBHETSA-N
XLogP0.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 58055039) is tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CO[C@@]12CCN[C@@H]1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is SJQIDPOIMSYNSJ-BXKDBHETSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-11(2,3)17-10(15)14-7-9-12(8-14,16-4)5-6-13-9/h9,13H,5-8H2,1-4H3/t9-,12-/m1/s1.
What are the key properties of tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 242.32 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,6aR)-3a-methoxy-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 58055039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).