tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate

C25H30FNO2 — CID 54399787

IUPACtert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C25H30FNO2/c1-24(2,3)29-23(28)27-16-20-21(17-27)25(15-14-22(20)26,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3/t20-,21+,22+/m0/s1
InChIKeyVMOVDDAZVSSFIT-BHDDXSALSA-N
MW395.52 g/mol
LogP5.59
Rot. Bonds2

About tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate

tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate (PubChem CID 54399787) has the molecular formula C25H30FNO2 and a molecular weight of 395.52 g/mol. Its IUPAC name is tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate
PubChem CID54399787
Molecular FormulaC25H30FNO2
Molecular Weight395.52 g/mol
Exact Mass395.23
IUPAC Nametert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1
InChIInChI=1S/C25H30FNO2/c1-24(2,3)29-23(28)27-16-20-21(17-27)25(15-14-22(20)26,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3/t20-,21+,22+/m0/s1
InChIKeyVMOVDDAZVSSFIT-BHDDXSALSA-N
XLogP5.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.52
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate (CID 54399787) is tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2[C@H](F)CCC(c3ccccc3)(c3ccccc3)[C@@H]2C1.
What is the InChIKey of tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate?
The InChIKey is VMOVDDAZVSSFIT-BHDDXSALSA-N. The full InChI is InChI=1S/C25H30FNO2/c1-24(2,3)29-23(28)27-16-20-21(17-27)25(15-14-22(20)26,18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,20-22H,14-17H2,1-3H3/t20-,21+,22+/m0/s1.
What are the key properties of tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate?
tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate has a molecular weight of 395.52 g/mol, XLogP of 5.59, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,7aR)-4-fluoro-7,7-diphenyl-3,3a,4,5,6,7a-hexahydro-1H-isoindole-2-carboxylate is sourced from PubChem (CID 54399787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).