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

C13H26N2 — CID 167645455

IUPAC(3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCN1C[C@@H]2CN(C(C)(C)C)C[C@]2(C)C1
InChIInChI=1S/C13H26N2/c1-6-14-7-11-8-15(12(2,3)4)10-13(11,5)9-14/h11H,6-10H2,1-5H3/t11-,13+/m1/s1
InChIKeyKUJOSPYJTJJHQX-YPMHNXCESA-N
MW210.36 g/mol
LogP2.06
Rot. Bonds1

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

(3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 167645455) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID167645455
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name(3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCCN1C[C@@H]2CN(C(C)(C)C)C[C@]2(C)C1
InChIInChI=1S/C13H26N2/c1-6-14-7-11-8-15(12(2,3)4)10-13(11,5)9-14/h11H,6-10H2,1-5H3/t11-,13+/m1/s1
InChIKeyKUJOSPYJTJJHQX-YPMHNXCESA-N
XLogP2.06
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole (CID 167645455) is (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is CCN1C[C@@H]2CN(C(C)(C)C)C[C@]2(C)C1.
What is the InChIKey of (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is KUJOSPYJTJJHQX-YPMHNXCESA-N. The full InChI is InChI=1S/C13H26N2/c1-6-14-7-11-8-15(12(2,3)4)10-13(11,5)9-14/h11H,6-10H2,1-5H3/t11-,13+/m1/s1.
What are the key properties of (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 210.36 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-tert-butyl-2-ethyl-3a-methyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 167645455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).