(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide

C13H18N2O4 — CID 98378438

IUPAC(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
SMILESCCONC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H18N2O4/c1-3-19-14-11(16)8(2)15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,14,16)/t8-,9-,10+/m1/s1
InChIKeyLYOPDCSAPMLLRI-BBBLOLIVSA-N
MW266.30 g/mol
LogP0.39
Rot. Bonds4

About (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide

(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide (PubChem CID 98378438) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide.

Molecular Properties

Compound Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
PubChem CID98378438
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide
SMILESCCONC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C13H18N2O4/c1-3-19-14-11(16)8(2)15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,14,16)/t8-,9-,10+/m1/s1
InChIKeyLYOPDCSAPMLLRI-BBBLOLIVSA-N
XLogP0.39
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(ethoxycarbonylamino)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8000554
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-3-methylpentanoic acid
CID 16793107
ethyl 1,3-dioxo-3a,4,7,7a-tetrahydroisoindole-2-carboxylate
CID 23628680
[2-(cyclopropylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846140
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2-diphenylethyl)propanamide
CID 9452125
[2-(methylcarbamoylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572349
[2-(tert-butylamino)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572240
methyl 4-[[[(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoyl]amino]methyl]benzoate
CID 11936647
(2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-bromophenyl)propanamide
CID 7610266
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(4-chlorophenyl)propanamide
CID 7610663
(2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(1-adamantylmethyl)propanamide
CID 8927616
[2-[[2-(cyclopropylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846230

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide?
The IUPAC name of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide (CID 98378438) is (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide.
What is the SMILES notation for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide?
The canonical SMILES for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide is CCONC(=O)[C@@H](C)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide?
The InChIKey is LYOPDCSAPMLLRI-BBBLOLIVSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-3-19-14-11(16)8(2)15-12(17)9-6-4-5-7-10(9)13(15)18/h4-5,8-10H,3,6-7H2,1-2H3,(H,14,16)/t8-,9-,10+/m1/s1.
What are the key properties of (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide?
(2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide has a molecular weight of 266.30 g/mol, XLogP of 0.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-ethoxypropanamide is sourced from PubChem (CID 98378438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).