(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile

C19H16N2O3 — CID 70392189

IUPAC(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile
SMILESN#CC[C@H](O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O3/c20-11-10-17(22)16(12-13-6-2-1-3-7-13)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16-17,22H,10,12H2/t16-,17-/m0/s1
InChIKeyKNHGMOZFKKBFAT-IRXDYDNUSA-N
MW320.35 g/mol
LogP2.17
Rot. Bonds5

About (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile

(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile (PubChem CID 70392189) has the molecular formula C19H16N2O3 and a molecular weight of 320.35 g/mol. Its IUPAC name is (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile.

Molecular Properties

Compound Name(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile
PubChem CID70392189
Molecular FormulaC19H16N2O3
Molecular Weight320.35 g/mol
Exact Mass320.12
IUPAC Name(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile
SMILESN#CC[C@H](O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C19H16N2O3/c20-11-10-17(22)16(12-13-6-2-1-3-7-13)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16-17,22H,10,12H2/t16-,17-/m0/s1
InChIKeyKNHGMOZFKKBFAT-IRXDYDNUSA-N
XLogP2.17
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.35
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(2R,3R)-3-hydroxy-4-nitro-1-phenylbutan-2-yl]isoindole-1,3-dione
CID 11493836
2-[(2R)-1-phenylpropan-2-yl]isoindole-1,3-dione
CID 1121128
(3R,4S)-4-amino-3-hydroxy-5-phenylpentanenitrile
CID 70364729
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 6919275
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl chloride
CID 42325650
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
2-[1-(4-phenylphenyl)propan-2-yl]isoindole-1,3-dione
CID 14368628
(2-cyanophenyl) (2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 22771068
3,4-diphenylbutanenitrile
CID 57019380
3-[4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 108543313
2-[(2R,3R)-3,4-dihydroxy-1-phenylsulfanylbutan-2-yl]isoindole-1,3-dione
CID 11267904
(3S)-3-amino-2-benzyl-4-cyanobutanoic acid
CID 70061717

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile?
The IUPAC name of (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile (CID 70392189) is (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile.
What is the SMILES notation for (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile?
The canonical SMILES for (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile is N#CC[C@H](O)[C@H](Cc1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile?
The InChIKey is KNHGMOZFKKBFAT-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H16N2O3/c20-11-10-17(22)16(12-13-6-2-1-3-7-13)21-18(23)14-8-4-5-9-15(14)19(21)24/h1-9,16-17,22H,10,12H2/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile?
(3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile has a molecular weight of 320.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(1,3-dioxoisoindol-2-yl)-3-hydroxy-5-phenylpentanenitrile is sourced from PubChem (CID 70392189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).