(3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one

C16H22FNO2 — CID 124638333

IUPAC(3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one
SMILESCC(C)(C)c1cc(F)c2c(c1)[C@H](O)N(C(C)(C)C)C2=O
InChIInChI=1S/C16H22FNO2/c1-15(2,3)9-7-10-12(11(17)8-9)14(20)18(13(10)19)16(4,5)6/h7-8,13,19H,1-6H3/t13-/m0/s1
InChIKeyLREKGSVMJOXMAP-ZDUSSCGKSA-N
MW279.36 g/mol
LogP3.37
Rot. Bonds

About (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one

(3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one (PubChem CID 124638333) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one
PubChem CID124638333
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one
SMILESCC(C)(C)c1cc(F)c2c(c1)[C@H](O)N(C(C)(C)C)C2=O
InChIInChI=1S/C16H22FNO2/c1-15(2,3)9-7-10-12(11(17)8-9)14(20)18(13(10)19)16(4,5)6/h7-8,13,19H,1-6H3/t13-/m0/s1
InChIKeyLREKGSVMJOXMAP-ZDUSSCGKSA-N
XLogP3.37
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one?
The IUPAC name of (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one (CID 124638333) is (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one?
The canonical SMILES for (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one is CC(C)(C)c1cc(F)c2c(c1)[C@H](O)N(C(C)(C)C)C2=O.
What is the InChIKey of (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one?
The InChIKey is LREKGSVMJOXMAP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-15(2,3)9-7-10-12(11(17)8-9)14(20)18(13(10)19)16(4,5)6/h7-8,13,19H,1-6H3/t13-/m0/s1.
What are the key properties of (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one?
(3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one has a molecular weight of 279.36 g/mol, XLogP of 3.37, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,5-ditert-butyl-7-fluoro-3-hydroxy-3H-isoindol-1-one is sourced from PubChem (CID 124638333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).