[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

C20H20N2O7 — CID 7572220

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O7/c1-11-7-8-13(9-16(11)22(27)28)17(23)10-29-20(26)12(2)21-18(24)14-5-3-4-6-15(14)19(21)25/h3-4,7-9,12,14-15H,5-6,10H2,1-2H3/t12-,14+,15+/m0/s1
InChIKeyRDYLMPHJCLABAB-NWANDNLSSA-N
MW400.39 g/mol
LogP1.97
Rot. Bonds6

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 7572220) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID7572220
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESCc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O7/c1-11-7-8-13(9-16(11)22(27)28)17(23)10-29-20(26)12(2)21-18(24)14-5-3-4-6-15(14)19(21)25/h3-4,7-9,12,14-15H,5-6,10H2,1-2H3/t12-,14+,15+/m0/s1
InChIKeyRDYLMPHJCLABAB-NWANDNLSSA-N
XLogP1.97
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 7572644
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetate
CID 1338609
[2-(4-fluorophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7824549
[2-(4-ethylphenyl)-2-oxoethyl] (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572216
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 98140126
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572453
[2-[4-(acetamidomethyl)phenyl]-2-oxoethyl] (2S)-2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8846164
(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513857
[2-(3,4-dimethylphenyl)-2-oxoethyl] (2S)-2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]propanoate
CID 11894257
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
CID 7806396
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoate
CID 1337024

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 7572220) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is Cc1ccc(C(=O)COC(=O)[C@H](C)N2C(=O)[C@@H]3CC=CC[C@H]3C2=O)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is RDYLMPHJCLABAB-NWANDNLSSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-11-7-8-13(9-16(11)22(27)28)17(23)10-29-20(26)12(2)21-18(24)14-5-3-4-6-15(14)19(21)25/h3-4,7-9,12,14-15H,5-6,10H2,1-2H3/t12-,14+,15+/m0/s1.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 400.39 g/mol, XLogP of 1.97, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 7572220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).