(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one

C14H19N2O2+ — CID 7315757

IUPAC(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](O)N1CC[NH+]1CCCC1
InChIInChI=1S/C14H18N2O2/c17-13-11-5-1-2-6-12(11)14(18)16(13)10-9-15-7-3-4-8-15/h1-2,5-6,13,17H,3-4,7-10H2/p+1/t13-/m1/s1
InChIKeyHKLQEKKXQDBKPH-CYBMUJFWSA-O
MW247.32 g/mol
LogP-0.19
Rot. Bonds3

About (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one

(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one (PubChem CID 7315757) has the molecular formula C14H19N2O2+ and a molecular weight of 247.32 g/mol. Its IUPAC name is (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one
PubChem CID7315757
Molecular FormulaC14H19N2O2+
Molecular Weight247.32 g/mol
Exact Mass247.14
IUPAC Name(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one
SMILESO=C1c2ccccc2[C@@H](O)N1CC[NH+]1CCCC1
InChIInChI=1S/C14H18N2O2/c17-13-11-5-1-2-6-12(11)14(18)16(13)10-9-15-7-3-4-8-15/h1-2,5-6,13,17H,3-4,7-10H2/p+1/t13-/m1/s1
InChIKeyHKLQEKKXQDBKPH-CYBMUJFWSA-O
XLogP-0.19
TPSA44.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one?
The IUPAC name of (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one (CID 7315757) is (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one.
What is the SMILES notation for (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one?
The canonical SMILES for (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one is O=C1c2ccccc2[C@@H](O)N1CC[NH+]1CCCC1.
What is the InChIKey of (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one?
The InChIKey is HKLQEKKXQDBKPH-CYBMUJFWSA-O. The full InChI is InChI=1S/C14H18N2O2/c17-13-11-5-1-2-6-12(11)14(18)16(13)10-9-15-7-3-4-8-15/h1-2,5-6,13,17H,3-4,7-10H2/p+1/t13-/m1/s1.
What are the key properties of (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one?
(3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one has a molecular weight of 247.32 g/mol, XLogP of -0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-hydroxy-2-(2-pyrrolidin-1-ium-1-ylethyl)-3H-isoindol-1-one is sourced from PubChem (CID 7315757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).