(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

C11H19NO2 — CID 134380159

IUPAC(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCCCN1C[C@@H]2C[C@H](O)CC[C@@H]2C1=O
InChIInChI=1S/C11H19NO2/c1-2-5-12-7-8-6-9(13)3-4-10(8)11(12)14/h8-10,13H,2-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyLVLDABPNZBELFJ-AEJSXWLSSA-N
MW197.28 g/mol
LogP1.02
Rot. Bonds2

About (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one

(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (PubChem CID 134380159) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
PubChem CID134380159
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one
SMILESCCCN1C[C@@H]2C[C@H](O)CC[C@@H]2C1=O
InChIInChI=1S/C11H19NO2/c1-2-5-12-7-8-6-9(13)3-4-10(8)11(12)14/h8-10,13H,2-7H2,1H3/t8-,9+,10-/m0/s1
InChIKeyLVLDABPNZBELFJ-AEJSXWLSSA-N
XLogP1.02
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The IUPAC name of (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one (CID 134380159) is (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one.
What is the SMILES notation for (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The canonical SMILES for (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is CCCN1C[C@@H]2C[C@H](O)CC[C@@H]2C1=O.
What is the InChIKey of (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
The InChIKey is LVLDABPNZBELFJ-AEJSXWLSSA-N. The full InChI is InChI=1S/C11H19NO2/c1-2-5-12-7-8-6-9(13)3-4-10(8)11(12)14/h8-10,13H,2-7H2,1H3/t8-,9+,10-/m0/s1.
What are the key properties of (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one?
(3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5R,7aS)-5-hydroxy-2-propyl-3a,4,5,6,7,7a-hexahydro-3H-isoindol-1-one is sourced from PubChem (CID 134380159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).