[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

C19H19N3O7 — CID 11928563

IUPAC[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESC[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O7/c1-11(17(24)20-14-8-4-5-9-15(14)22(27)28)29-16(23)10-21-18(25)12-6-2-3-7-13(12)19(21)26/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,20,24)/t11-,12+,13+/m1/s1
InChIKeyWYZABIVUQVQVPO-AGIUHOORSA-N
MW401.38 g/mol
LogP1.42
Rot. Bonds6

About [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate

[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (PubChem CID 11928563) has the molecular formula C19H19N3O7 and a molecular weight of 401.38 g/mol. Its IUPAC name is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.

Molecular Properties

Compound Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
PubChem CID11928563
Molecular FormulaC19H19N3O7
Molecular Weight401.38 g/mol
Exact Mass401.12
IUPAC Name[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
SMILESC[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C19H19N3O7/c1-11(17(24)20-14-8-4-5-9-15(14)22(27)28)29-16(23)10-21-18(25)12-6-2-3-7-13(12)19(21)26/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,20,24)/t11-,12+,13+/m1/s1
InChIKeyWYZABIVUQVQVPO-AGIUHOORSA-N
XLogP1.42
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.38
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7951303
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924854
[(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
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928074
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928553
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 3-cyclohexylpropanoate
CID 7840768
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924816
[(2S)-1-(ethylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924280
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11928551
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 11924797
[(2S)-1-oxo-1-(2,4,6-trimethylanilino)propan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 31429216
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] (3R)-3-phenylbutanoate
CID 7266013

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The IUPAC name of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate (CID 11928563) is [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate.
What is the SMILES notation for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The canonical SMILES for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is C[C@@H](OC(=O)CN1C(=O)[C@H]2CC=CC[C@@H]2C1=O)C(=O)Nc1ccccc1[N+](=O)[O-].
What is the InChIKey of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
The InChIKey is WYZABIVUQVQVPO-AGIUHOORSA-N. The full InChI is InChI=1S/C19H19N3O7/c1-11(17(24)20-14-8-4-5-9-15(14)22(27)28)29-16(23)10-21-18(25)12-6-2-3-7-13(12)19(21)26/h2-5,8-9,11-13H,6-7,10H2,1H3,(H,20,24)/t11-,12+,13+/m1/s1.
What are the key properties of [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate?
[(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate has a molecular weight of 401.38 g/mol, XLogP of 1.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-nitroanilino)-1-oxopropan-2-yl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate is sourced from PubChem (CID 11928563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).