(3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C21H27FN4O — CID 141248203

IUPAC(3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)C1NC[C@@H]2CN(c3cncc(OCc4ccc(F)cc4)n3)C[C@@H]12
InChIInChI=1S/C21H27FN4O/c1-21(2,3)20-17-12-26(11-15(17)8-24-20)18-9-23-10-19(25-18)27-13-14-4-6-16(22)7-5-14/h4-7,9-10,15,17,20,24H,8,11-13H2,1-3H3/t15-,17-,20?/m1/s1
InChIKeyJGLBDSFMMNVSHR-LSOHHRALSA-N
MW370.47 g/mol
LogP3.27
Rot. Bonds4

About (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

(3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 141248203) has the molecular formula C21H27FN4O and a molecular weight of 370.47 g/mol. Its IUPAC name is (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID141248203
Molecular FormulaC21H27FN4O
Molecular Weight370.47 g/mol
Exact Mass370.22
IUPAC Name(3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCC(C)(C)C1NC[C@@H]2CN(c3cncc(OCc4ccc(F)cc4)n3)C[C@@H]12
InChIInChI=1S/C21H27FN4O/c1-21(2,3)20-17-12-26(11-15(17)8-24-20)18-9-23-10-19(25-18)27-13-14-4-6-16(22)7-5-14/h4-7,9-10,15,17,20,24H,8,11-13H2,1-3H3/t15-,17-,20?/m1/s1
InChIKeyJGLBDSFMMNVSHR-LSOHHRALSA-N
XLogP3.27
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 141248203) is (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is CC(C)(C)C1NC[C@@H]2CN(c3cncc(OCc4ccc(F)cc4)n3)C[C@@H]12.
What is the InChIKey of (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is JGLBDSFMMNVSHR-LSOHHRALSA-N. The full InChI is InChI=1S/C21H27FN4O/c1-21(2,3)20-17-12-26(11-15(17)8-24-20)18-9-23-10-19(25-18)27-13-14-4-6-16(22)7-5-14/h4-7,9-10,15,17,20,24H,8,11-13H2,1-3H3/t15-,17-,20?/m1/s1.
What are the key properties of (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
(3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 370.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3-tert-butyl-5-[6-[(4-fluorophenyl)methoxy]pyrazin-2-yl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 141248203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).