2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

C20H24N2O3 — CID 7917605

IUPAC2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H24N2O3/c1-14(11-12-15-7-3-2-4-8-15)21-18(23)13-22-19(24)16-9-5-6-10-17(16)20(22)25/h2-8,14,16-17H,9-13H2,1H3,(H,21,23)/t14-,16-,17+/m0/s1
InChIKeyVOOXRYCLJOCOKP-BHYGNILZSA-N
MW340.42 g/mol
LogP2.08
Rot. Bonds6

About 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide

2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (PubChem CID 7917605) has the molecular formula C20H24N2O3 and a molecular weight of 340.42 g/mol. Its IUPAC name is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.

Molecular Properties

Compound Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
PubChem CID7917605
Molecular FormulaC20H24N2O3
Molecular Weight340.42 g/mol
Exact Mass340.18
IUPAC Name2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
SMILESC[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C20H24N2O3/c1-14(11-12-15-7-3-2-4-8-15)21-18(23)13-22-19(24)16-9-5-6-10-17(16)20(22)25/h2-8,14,16-17H,9-13H2,1H3,(H,21,23)/t14-,16-,17+/m0/s1
InChIKeyVOOXRYCLJOCOKP-BHYGNILZSA-N
XLogP2.08
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2708425
N-[1-(2-chlorophenyl)ethyl]-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 17396578
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-cyclopropylethyl]acetamide
CID 124734528
(3aS,7aR)-2-[(2S)-2-hydroxy-4-phenylbutyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 99822118
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
CID 92825814
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-phenylmethoxyacetamide
CID 32577424
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-pentan-3-ylacetamide
CID 2125233
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 8581275
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]acetamide
CID 11930021
2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 2578344
N-[(2R)-4-phenylbutan-2-yl]-2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetamide
CID 2364920
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928

Frequently Asked Questions

What is the IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The IUPAC name of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide (CID 7917605) is 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide.
What is the SMILES notation for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The canonical SMILES for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is C[C@@H](CCc1ccccc1)NC(=O)CN1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
The InChIKey is VOOXRYCLJOCOKP-BHYGNILZSA-N. The full InChI is InChI=1S/C20H24N2O3/c1-14(11-12-15-7-3-2-4-8-15)21-18(23)13-22-19(24)16-9-5-6-10-17(16)20(22)25/h2-8,14,16-17H,9-13H2,1H3,(H,21,23)/t14-,16-,17+/m0/s1.
What are the key properties of 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide?
2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide has a molecular weight of 340.42 g/mol, XLogP of 2.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide is sourced from PubChem (CID 7917605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).