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

C18H18N2O6 — CID 51513857

IUPAC(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H18N2O6/c1-11(19-16(21)14-7-2-3-8-15(14)17(19)22)18(23)26-10-12-5-4-6-13(9-12)20(24)25/h2-6,9,11,14-15H,7-8,10H2,1H3/t11-,14-,15+/m0/s1
InChIKeyYBXFQURQYLDMHO-TUKIKUTGSA-N
MW358.35 g/mol
LogP1.98
Rot. Bonds5

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

(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (PubChem CID 51513857) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
PubChem CID51513857
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
SMILESC[C@@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O
InChIInChI=1S/C18H18N2O6/c1-11(19-16(21)14-7-2-3-8-15(14)17(19)22)18(23)26-10-12-5-4-6-13(9-12)20(24)25/h2-6,9,11,14-15H,7-8,10H2,1H3/t11-,14-,15+/m0/s1
InChIKeyYBXFQURQYLDMHO-TUKIKUTGSA-N
XLogP1.98
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(4-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845464
(3-cyanophenyl)methyl (2R)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 124831099
(3-cyanophenyl)methyl 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoate
CID 24650143
[3-(dimethylsulfamoyl)phenyl]methyl (2R)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 51513192
N'-[(2S)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)propanoyl]-3-nitrobenzohydrazide
CID 24539895
(3-fluoro-4-methoxyphenyl)methyl (2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 8845935
(2-cyanophenyl)methyl (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572450
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate
CID 7572220
[3-(trifluoromethyl)phenyl]methyl 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324281
[3-(dimethylsulfamoyl)phenyl]methyl (2S)-2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55929454
[2-(2-methoxy-4-nitroanilino)-2-oxoethyl] 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)propanoate
CID 55324230
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)propanoate
CID 3773461

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The IUPAC name of (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate (CID 51513857) is (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate.
What is the SMILES notation for (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The canonical SMILES for (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is C[C@@H](C(=O)OCc1cccc([N+](=O)[O-])c1)N1C(=O)[C@H]2CC=CC[C@H]2C1=O.
What is the InChIKey of (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
The InChIKey is YBXFQURQYLDMHO-TUKIKUTGSA-N. The full InChI is InChI=1S/C18H18N2O6/c1-11(19-16(21)14-7-2-3-8-15(14)17(19)22)18(23)26-10-12-5-4-6-13(9-12)20(24)25/h2-6,9,11,14-15H,7-8,10H2,1H3/t11-,14-,15+/m0/s1.
What are the key properties of (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate?
(3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate has a molecular weight of 358.35 g/mol, XLogP of 1.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl (2S)-2-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]propanoate is sourced from PubChem (CID 51513857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).