[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

C19H21ClN2O5 — CID 11918569

IUPAC[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESC[C@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O5/c1-11(17(24)21-13-6-4-5-12(20)9-13)27-16(23)10-22-18(25)14-7-2-3-8-15(14)19(22)26/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3,(H,21,24)/t11-,14-,15-/m0/s1
InChIKeyBYIRWXONHMTNKH-CQDKDKBSSA-N
MW392.84 g/mol
LogP2.39
Rot. Bonds5

About [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (PubChem CID 11918569) has the molecular formula C19H21ClN2O5 and a molecular weight of 392.84 g/mol. Its IUPAC name is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
PubChem CID11918569
Molecular FormulaC19H21ClN2O5
Molecular Weight392.84 g/mol
Exact Mass392.11
IUPAC Name[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
SMILESC[C@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1cccc(Cl)c1
InChIInChI=1S/C19H21ClN2O5/c1-11(17(24)21-13-6-4-5-12(20)9-13)27-16(23)10-22-18(25)14-7-2-3-8-15(14)19(22)26/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3,(H,21,24)/t11-,14-,15-/m0/s1
InChIKeyBYIRWXONHMTNKH-CQDKDKBSSA-N
XLogP2.39
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.84
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate with MolForge

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Related Compounds

[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7634998
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 11919042
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46618072
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 11899160
2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3-chlorophenyl)acetamide
CID 2708286
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7939819
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetate
CID 7821390
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 7906790
[1-[(9-ethylcarbazol-3-yl)amino]-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 46792266
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetate
CID 55419464
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924844
[(2R)-1-(3-chloroanilino)-1-oxopropan-2-yl] cyclopropanecarboxylate
CID 2363250

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The IUPAC name of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate (CID 11918569) is [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate.
What is the SMILES notation for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The canonical SMILES for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is C[C@H](OC(=O)CN1C(=O)[C@H]2CCCC[C@@H]2C1=O)C(=O)Nc1cccc(Cl)c1.
What is the InChIKey of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
The InChIKey is BYIRWXONHMTNKH-CQDKDKBSSA-N. The full InChI is InChI=1S/C19H21ClN2O5/c1-11(17(24)21-13-6-4-5-12(20)9-13)27-16(23)10-22-18(25)14-7-2-3-8-15(14)19(22)26/h4-6,9,11,14-15H,2-3,7-8,10H2,1H3,(H,21,24)/t11-,14-,15-/m0/s1.
What are the key properties of [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate?
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate has a molecular weight of 392.84 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate is sourced from PubChem (CID 11918569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).