(3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

C12H24N2 — CID 131971707

IUPAC(3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCN1C[C@H]2CN(C(C)(C)C)C[C@@]2(C)C1
InChIInChI=1S/C12H24N2/c1-11(2,3)14-7-10-6-13(5)8-12(10,4)9-14/h10H,6-9H2,1-5H3/t10-,12+/m0/s1
InChIKeySPSUONYKJXSGSE-CMPLNLGQSA-N
MW196.34 g/mol
LogP1.67
Rot. Bonds

About (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole

(3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 131971707) has the molecular formula C12H24N2 and a molecular weight of 196.34 g/mol. Its IUPAC name is (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID131971707
Molecular FormulaC12H24N2
Molecular Weight196.34 g/mol
Exact Mass196.19
IUPAC Name(3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCN1C[C@H]2CN(C(C)(C)C)C[C@@]2(C)C1
InChIInChI=1S/C12H24N2/c1-11(2,3)14-7-10-6-13(5)8-12(10,4)9-14/h10H,6-9H2,1-5H3/t10-,12+/m0/s1
InChIKeySPSUONYKJXSGSE-CMPLNLGQSA-N
XLogP1.67
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.34
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (CID 131971707) is (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is CN1C[C@H]2CN(C(C)(C)C)C[C@@]2(C)C1.
What is the InChIKey of (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is SPSUONYKJXSGSE-CMPLNLGQSA-N. The full InChI is InChI=1S/C12H24N2/c1-11(2,3)14-7-10-6-13(5)8-12(10,4)9-14/h10H,6-9H2,1-5H3/t10-,12+/m0/s1.
What are the key properties of (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 196.34 g/mol, XLogP of 1.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-5-tert-butyl-2,3a-dimethyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 131971707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).