dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate

C22H21N3O9 — CID 15033949

IUPACdimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)N(C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O9/c1-23-18(12-6-4-8-14(10-12)24(29)30)16(21(27)33-2)20(26)17(22(28)34-3)19(23)13-7-5-9-15(11-13)25(31)32/h4-11,16-19H,1-3H3
InChIKeyGTJBTERLCCILDZ-UHFFFAOYSA-N
MW471.42 g/mol
LogP2.38
Rot. Bonds6

About dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate

dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate (PubChem CID 15033949) has the molecular formula C22H21N3O9 and a molecular weight of 471.42 g/mol. Its IUPAC name is dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
PubChem CID15033949
Molecular FormulaC22H21N3O9
Molecular Weight471.42 g/mol
Exact Mass471.13
IUPAC Namedimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)N(C)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H21N3O9/c1-23-18(12-6-4-8-14(10-12)24(29)30)16(21(27)33-2)20(26)17(22(28)34-3)19(23)13-7-5-9-15(11-13)25(31)32/h4-11,16-19H,1-3H3
InChIKeyGTJBTERLCCILDZ-UHFFFAOYSA-N
XLogP2.38
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.42
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774527
dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774447
methyl (2S,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982646
methyl (2R,3R)-1-benzyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12982647
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
methyl (4S)-1,3,6-trimethyl-4-(3-nitrophenyl)-2-oxo-4H-pyrimidine-5-carboxylate
CID 748134
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
dimethyl 2-(3-nitrophenyl)cyclobutane-1,1-dicarboxylate
CID 139350699
(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid
CID 87616790
(2R)-3-acetyl-4-hydroxy-1-methyl-2-(3-nitrophenyl)-2H-pyrrol-5-one
CID 790624
dimethyl 6-carbamoyl-2-methyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57141825

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate (CID 15033949) is dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)N(C)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The InChIKey is GTJBTERLCCILDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O9/c1-23-18(12-6-4-8-14(10-12)24(29)30)16(21(27)33-2)20(26)17(22(28)34-3)19(23)13-7-5-9-15(11-13)25(31)32/h4-11,16-19H,1-3H3.
What are the key properties of dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate has a molecular weight of 471.42 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 15033949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).