(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one

C13H17NO3 — CID 97041575

IUPAC(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)[C@H](O)N(C(C)(C)C)C2=O
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-6-5-8(17-4)7-10(9)12(14)16/h5-7,12,16H,1-4H3/t12-/m0/s1
InChIKeyWRNVOUMBZIWSLR-LBPRGKRZSA-N
MW235.28 g/mol
LogP1.94
Rot. Bonds1

About (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one

(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one (PubChem CID 97041575) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
PubChem CID97041575
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)[C@H](O)N(C(C)(C)C)C2=O
InChIInChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-6-5-8(17-4)7-10(9)12(14)16/h5-7,12,16H,1-4H3/t12-/m0/s1
InChIKeyWRNVOUMBZIWSLR-LBPRGKRZSA-N
XLogP1.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one?
The IUPAC name of (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one (CID 97041575) is (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one.
What is the SMILES notation for (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one?
The canonical SMILES for (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)[C@H](O)N(C(C)(C)C)C2=O.
What is the InChIKey of (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one?
The InChIKey is WRNVOUMBZIWSLR-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-13(2,3)14-11(15)9-6-5-8(17-4)7-10(9)12(14)16/h5-7,12,16H,1-4H3/t12-/m0/s1.
What are the key properties of (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one?
(3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.94, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-hydroxy-5-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 97041575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).