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

C12H21F3N2 — CID 118531461

IUPAC(3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)N1C[C@H]2CN(CC(F)(F)F)C[C@H]2C1
InChIInChI=1S/C12H21F3N2/c1-11(2,3)17-6-9-4-16(5-10(9)7-17)8-12(13,14)15/h9-10H,4-8H2,1-3H3/t9-,10+
InChIKeyVDEVLUAPCSCLKT-AOOOYVTPSA-N
MW250.31 g/mol
LogP2.21
Rot. Bonds1

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

(3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118531461) has the molecular formula C12H21F3N2 and a molecular weight of 250.31 g/mol. Its IUPAC name is (3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118531461
Molecular FormulaC12H21F3N2
Molecular Weight250.31 g/mol
Exact Mass250.17
IUPAC Name(3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)N1C[C@H]2CN(CC(F)(F)F)C[C@H]2C1
InChIInChI=1S/C12H21F3N2/c1-11(2,3)17-6-9-4-16(5-10(9)7-17)8-12(13,14)15/h9-10H,4-8H2,1-3H3/t9-,10+
InChIKeyVDEVLUAPCSCLKT-AOOOYVTPSA-N
XLogP2.21
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.31
LogP ≤ 52.21
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-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118531461) is (3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)N1C[C@H]2CN(CC(F)(F)F)C[C@H]2C1.
What is the InChIKey of (3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is VDEVLUAPCSCLKT-AOOOYVTPSA-N. The full InChI is InChI=1S/C12H21F3N2/c1-11(2,3)17-6-9-4-16(5-10(9)7-17)8-12(13,14)15/h9-10H,4-8H2,1-3H3/t9-,10+.
What are the key properties of (3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aR,6aS)-5-tert-butyl-2-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 250.31 g/mol, XLogP of 2.21, 1 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-(2,2,2-trifluoroethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118531461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).