(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

C16H19NO2 — CID 7299547

IUPAC(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2=C(CCCC2)[C@H](O)N1CCc1ccccc1
InChIInChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,15,18H,4-5,8-11H2/t15-/m0/s1
InChIKeyBIRZQRJEBKMSNQ-HNNXBMFYSA-N
MW257.33 g/mol
LogP2.26
Rot. Bonds3

About (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one

(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one (PubChem CID 7299547) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
PubChem CID7299547
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one
SMILESO=C1C2=C(CCCC2)[C@H](O)N1CCc1ccccc1
InChIInChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,15,18H,4-5,8-11H2/t15-/m0/s1
InChIKeyBIRZQRJEBKMSNQ-HNNXBMFYSA-N
XLogP2.26
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-2-benzyl-3-methoxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40938680
(2S)-2-hydroxy-1-(2-phenylethyl)-2H-pyrrol-5-one
CID 11106441
(3R)-2-benzyl-3-propan-2-yloxy-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 40884554
(3R)-3-hydroxy-2-[(1R)-1-phenylethyl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 7316341
(3S)-3-methoxy-2-[(2R)-4-phenylbutan-2-yl]-4,5,6,7-tetrahydro-3H-isoindol-1-one
CID 28685790
4-benzyl-3-[2-(4-fluorophenyl)ethyl]-2,4,5,6,7,8-hexahydrophthalazin-1-one
CID 141215128
(4R)-4-ethyl-1-(2-phenylethyl)azetidin-2-one
CID 135071116
2-(2-phenylethyl)-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 17359933
3-(2-phenylethyl)-2-sulfanyl-1,3-thiazolidin-4-one
CID 141144025
4-oxo-3-(2-phenylethyl)-1,3-thiazolidine-2-sulfonic acid
CID 151125118
(3R)-3-methoxy-2-(2-phenylethyl)-3H-isoindol-1-one
CID 28685808
3-hydroxy-1-(2-phenylethyl)pyrrolidine-2,5-dione
CID 85230706

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The IUPAC name of (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one (CID 7299547) is (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one.
What is the SMILES notation for (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The canonical SMILES for (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one is O=C1C2=C(CCCC2)[C@H](O)N1CCc1ccccc1.
What is the InChIKey of (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
The InChIKey is BIRZQRJEBKMSNQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H19NO2/c18-15-13-8-4-5-9-14(13)16(19)17(15)11-10-12-6-2-1-3-7-12/h1-3,6-7,15,18H,4-5,8-11H2/t15-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one?
(3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one has a molecular weight of 257.33 g/mol, XLogP of 2.26, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-(2-phenylethyl)-4,5,6,7-tetrahydro-3H-isoindol-1-one is sourced from PubChem (CID 7299547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).