ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate

C22H21N3O6 — CID 92697806

IUPACethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1
InChIInChI=1S/C22H21N3O6/c1-2-31-22(28)14-7-6-10-23(13-14)18-11-16-17(12-19(18)25(29)30)21(27)24(20(16)26)15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3/t14-/m1/s1
InChIKeyWWDXZUIHFBWEEK-CQSZACIVSA-N
MW423.43 g/mol
LogP3.17
Rot. Bonds5

About ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate

ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate (PubChem CID 92697806) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
PubChem CID92697806
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Nameethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1
InChIInChI=1S/C22H21N3O6/c1-2-31-22(28)14-7-6-10-23(13-14)18-11-16-17(12-19(18)25(29)30)21(27)24(20(16)26)15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3/t14-/m1/s1
InChIKeyWWDXZUIHFBWEEK-CQSZACIVSA-N
XLogP3.17
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 53.17
H-Bond Donors ≤ 50
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'}

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Related Compounds

ethyl (3S)-1-(4-bromo-2-nitrophenyl)piperidine-3-carboxylate
CID 133374384
ethyl (3R)-1-[2-nitro-4-(trifluoromethyl)phenyl]piperidine-3-carboxylate
CID 40649668
2-(4-methylphenyl)-5-nitro-6-(4-phenylpiperazin-1-yl)isoindole-1,3-dione
CID 23827000
ethyl 1-(4-nitro-2-pyridinyl)piperidine-3-carboxylate
CID 62006232
ethyl (3S)-1-[(2-nitrophenyl)methyl]piperidine-3-carboxylate
CID 81339233
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-[4-(cyclopropylamino)-5-nitropyrimidin-2-yl]piperidine-3-carboxylate
CID 134007614
ethyl 1-[2-[4-(2-nitrophenyl)piperazin-1-yl]propanoyl]piperidine-3-carboxylate
CID 55525025
5-[4-(2-chlorophenyl)piperazin-1-yl]-2-(4-methylphenyl)-6-nitroisoindole-1,3-dione
CID 15993434
ethyl 1-[2-(1,3-dioxoisoindol-2-yl)benzoyl]piperidine-3-carboxylate
CID 168518356
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 1-(4-aminonaphthalen-1-yl)piperidine-3-carboxylate
CID 118952705

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate (CID 92697806) is ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(c2cc3c(cc2[N+](=O)[O-])C(=O)N(c2ccccc2)C3=O)C1.
What is the InChIKey of ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate?
The InChIKey is WWDXZUIHFBWEEK-CQSZACIVSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-2-31-22(28)14-7-6-10-23(13-14)18-11-16-17(12-19(18)25(29)30)21(27)24(20(16)26)15-8-4-3-5-9-15/h3-5,8-9,11-12,14H,2,6-7,10,13H2,1H3/t14-/m1/s1.
What are the key properties of ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate?
ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate has a molecular weight of 423.43 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-(6-nitro-1,3-dioxo-2-phenylisoindol-5-yl)piperidine-3-carboxylate is sourced from PubChem (CID 92697806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).