tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

C13H22N2O3 — CID 57497870

IUPACtert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(=O)N1CCC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C13H22N2O3/c1-9(16)15-6-5-10-7-14(8-11(10)15)12(17)18-13(2,3)4/h10-11H,5-8H2,1-4H3
InChIKeyHVTPMSLKQHQNNN-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.47
Rot. Bonds

About tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate

tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (PubChem CID 57497870) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
PubChem CID57497870
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate
SMILESCC(=O)N1CCC2CN(C(=O)OC(C)(C)C)CC21
InChIInChI=1S/C13H22N2O3/c1-9(16)15-6-5-10-7-14(8-11(10)15)12(17)18-13(2,3)4/h10-11H,5-8H2,1-4H3
InChIKeyHVTPMSLKQHQNNN-UHFFFAOYSA-N
XLogP1.47
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The IUPAC name of tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate (CID 57497870) is tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate.
What is the SMILES notation for tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The canonical SMILES for tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is CC(=O)N1CCC2CN(C(=O)OC(C)(C)C)CC21.
What is the InChIKey of tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
The InChIKey is HVTPMSLKQHQNNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-9(16)15-6-5-10-7-14(8-11(10)15)12(17)18-13(2,3)4/h10-11H,5-8H2,1-4H3.
What are the key properties of tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate?
tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate has a molecular weight of 254.33 g/mol, XLogP of 1.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-acetyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylate is sourced from PubChem (CID 57497870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).