4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

C20H22N2O4 — CID 6552529

IUPAC4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C20H22N2O4/c23-18(21-12-15-4-3-11-26-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(22)25/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyVJCUOXZLOYJSHQ-ULQDDVLXSA-N
MW354.41 g/mol
LogP2.05
Rot. Bonds4

About 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide

4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (PubChem CID 6552529) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
PubChem CID6552529
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
SMILESO=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1
InChIInChI=1S/C20H22N2O4/c23-18(21-12-15-4-3-11-26-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(22)25/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,23)/t15-,16-,17-/m0/s1
InChIKeyVJCUOXZLOYJSHQ-ULQDDVLXSA-N
XLogP2.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 98121520
3-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 92847651
4-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 6554962
4-(8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)-N-(oxolan-2-ylmethyl)benzamide
CID 3343025
1,3-dioxo-N-[[(2S)-oxolan-2-yl]methyl]-2-[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]isoindole-5-carboxamide
CID 28958348
N-[[(2R)-oxolan-2-yl]methyl]-4-pyrrol-1-ylbenzamide
CID 25343764
4-iodo-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 875708
4-fluoro-N-(oxolan-2-ylmethyl)benzamide
CID 531952
4-amino-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 723405
[4-[[(2S)-oxolan-2-yl]methylcarbamoyl]phenyl]boronic acid
CID 99773201
trifluoro-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]phenyl]boranuide
CID 99738286
4-imidazol-1-yl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 31532996

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide (CID 6552529) is 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is O=C(NC[C@@H]1CCCO1)c1ccc(N2C(=O)[C@H]3CC=CC[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
The InChIKey is VJCUOXZLOYJSHQ-ULQDDVLXSA-N. The full InChI is InChI=1S/C20H22N2O4/c23-18(21-12-15-4-3-11-26-15)13-7-9-14(10-8-13)22-19(24)16-5-1-2-6-17(16)20(22)25/h1-2,7-10,15-17H,3-6,11-12H2,(H,21,23)/t15-,16-,17-/m0/s1.
What are the key properties of 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide?
4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide has a molecular weight of 354.41 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-[[(2S)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 6552529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).