dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate

C29H27N3O9 — CID 24774527

IUPACdimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(C)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H27N3O9/c1-17-10-12-18(13-11-17)16-30-25(19-6-4-8-21(14-19)31(36)37)23(28(34)40-2)27(33)24(29(35)41-3)26(30)20-7-5-9-22(15-20)32(38)39/h4-15,23-26H,16H2,1-3H3/t23?,24?,25-,26?/m1/s1
InChIKeySHBPNAQMFSSEMQ-JNLVHHEDSA-N
MW561.55 g/mol
LogP4.26
Rot. Bonds8

About dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate

dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate (PubChem CID 24774527) has the molecular formula C29H27N3O9 and a molecular weight of 561.55 g/mol. Its IUPAC name is dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
PubChem CID24774527
Molecular FormulaC29H27N3O9
Molecular Weight561.55 g/mol
Exact Mass561.17
IUPAC Namedimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
SMILESCOC(=O)C1C(=O)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(C)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C29H27N3O9/c1-17-10-12-18(13-11-17)16-30-25(19-6-4-8-21(14-19)31(36)37)23(28(34)40-2)27(33)24(29(35)41-3)26(30)20-7-5-9-22(15-20)32(38)39/h4-15,23-26H,16H2,1-3H3/t23?,24?,25-,26?/m1/s1
InChIKeySHBPNAQMFSSEMQ-JNLVHHEDSA-N
XLogP4.26
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.55
LogP ≤ 54.26
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-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 24774447
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid
CID 87616790
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
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727
dimethyl (1S,2R)-4-hydroxy-6-methyl-2-(3-nitrophenyl)cyclohexa-3,5-diene-1,3-dicarboxylate
CID 54683855
5-O-(1-benzylpiperidin-4-yl) 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54431341
tert-butyl (2S,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 12964596
5-O-[3-(4-hydroxyphenyl)propyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54243081
(2R,6S)-2,3-dimethyl-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)piperidin-4-one
CID 91554881

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate (CID 24774527) is dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate is COC(=O)C1C(=O)C(C(=O)OC)[C@@H](c2cccc([N+](=O)[O-])c2)N(Cc2ccc(C)cc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The InChIKey is SHBPNAQMFSSEMQ-JNLVHHEDSA-N. The full InChI is InChI=1S/C29H27N3O9/c1-17-10-12-18(13-11-17)16-30-25(19-6-4-8-21(14-19)31(36)37)23(28(34)40-2)27(33)24(29(35)41-3)26(30)20-7-5-9-22(15-20)32(38)39/h4-15,23-26H,16H2,1-3H3/t23?,24?,25-,26?/m1/s1.
What are the key properties of dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate has a molecular weight of 561.55 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (2R,6S)-1-[(4-methylphenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 24774527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).