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

C20H23N3O7 — CID 7635300

IUPAC[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O7/c1-12(18(25)21-15-8-4-5-9-16(15)23(28)29)30-17(24)10-11-22-19(26)13-6-2-3-7-14(13)20(22)27/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,21,25)/t12-,13-,14+/m0/s1
InChIKeyQEDZZRKLMAISBX-MELADBBJSA-N
MW417.42 g/mol
LogP2.03
Rot. Bonds7

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

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (PubChem CID 7635300) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
PubChem CID7635300
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H23N3O7/c1-12(18(25)21-15-8-4-5-9-16(15)23(28)29)30-17(24)10-11-22-19(26)13-6-2-3-7-14(13)20(22)27/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,21,25)/t12-,13-,14+/m0/s1
InChIKeyQEDZZRKLMAISBX-MELADBBJSA-N
XLogP2.03
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-[(3aR,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7635282
[(2R)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11924666
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928563
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951303
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909831
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] cyclobutanecarboxylate
CID 7717359
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909813
[(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
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 51454559
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 42899080
3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(2-methyl-3-nitrophenyl)propanamide
CID 9395316

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The IUPAC name of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate (CID 7635300) is [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The canonical SMILES for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is C[C@H](OC(=O)CCN1C(=O)[C@H]2CCCC[C@H]2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
The InChIKey is QEDZZRKLMAISBX-MELADBBJSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-12(18(25)21-15-8-4-5-9-16(15)23(28)29)30-17(24)10-11-22-19(26)13-6-2-3-7-14(13)20(22)27/h4-5,8-9,12-14H,2-3,6-7,10-11H2,1H3,(H,21,25)/t12-,13-,14+/m0/s1.
What are the key properties of [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate?
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate has a molecular weight of 417.42 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7635300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).