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

C17H30F2N2 — CID 118531454

IUPAC(3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)N1C[C@H]2CN(CC3CCC(F)(F)CC3)C[C@H]2C1
InChIInChI=1S/C17H30F2N2/c1-16(2,3)21-11-14-9-20(10-15(14)12-21)8-13-4-6-17(18,19)7-5-13/h13-15H,4-12H2,1-3H3/t14-,15+
InChIKeyCGVBEEZODQHOCN-GASCZTMLSA-N
MW300.44 g/mol
LogP3.47
Rot. Bonds2

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

(3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 118531454) has the molecular formula C17H30F2N2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID118531454
Molecular FormulaC17H30F2N2
Molecular Weight300.44 g/mol
Exact Mass300.24
IUPAC Name(3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)N1C[C@H]2CN(CC3CCC(F)(F)CC3)C[C@H]2C1
InChIInChI=1S/C17H30F2N2/c1-16(2,3)21-11-14-9-20(10-15(14)12-21)8-13-4-6-17(18,19)7-5-13/h13-15H,4-12H2,1-3H3/t14-,15+
InChIKeyCGVBEEZODQHOCN-GASCZTMLSA-N
XLogP3.47
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 118531454) is (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CC(C)(C)N1C[C@H]2CN(CC3CCC(F)(F)CC3)C[C@H]2C1.
What is the InChIKey of (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is CGVBEEZODQHOCN-GASCZTMLSA-N. The full InChI is InChI=1S/C17H30F2N2/c1-16(2,3)21-11-14-9-20(10-15(14)12-21)8-13-4-6-17(18,19)7-5-13/h13-15H,4-12H2,1-3H3/t14-,15+.
What are the key properties of (3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
(3aS,6aR)-5-tert-butyl-2-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 300.44 g/mol, XLogP of 3.47, 2 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-[(4,4-difluorocyclohexyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 118531454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).