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

C28H24ClN3O9 — CID 24774447

IUPACdimethyl (2R,6S)-1-[(4-chlorophenyl)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(Cl)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H24ClN3O9/c1-40-27(34)22-24(17-5-3-7-20(13-17)31(36)37)30(15-16-9-11-19(29)12-10-16)25(23(26(22)33)28(35)41-2)18-6-4-8-21(14-18)32(38)39/h3-14,22-25H,15H2,1-2H3/t22?,23?,24-,25?/m0/s1
InChIKeyCBKFAEKGTYOOCA-YMDASHEASA-N
MW581.97 g/mol
LogP4.60
Rot. Bonds8

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

dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate (PubChem CID 24774447) has the molecular formula C28H24ClN3O9 and a molecular weight of 581.97 g/mol. Its IUPAC name is dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
PubChem CID24774447
Molecular FormulaC28H24ClN3O9
Molecular Weight581.97 g/mol
Exact Mass581.12
IUPAC Namedimethyl (2R,6S)-1-[(4-chlorophenyl)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(Cl)cc2)C1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C28H24ClN3O9/c1-40-27(34)22-24(17-5-3-7-20(13-17)31(36)37)30(15-16-9-11-19(29)12-10-16)25(23(26(22)33)28(35)41-2)18-6-4-8-21(14-18)32(38)39/h3-14,22-25H,15H2,1-2H3/t22?,23?,24-,25?/m0/s1
InChIKeyCBKFAEKGTYOOCA-YMDASHEASA-N
XLogP4.60
TPSA159.19 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.97
LogP ≤ 54.60
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
(2S,6R)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylic acid
CID 87616790
dimethyl 1-methyl-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate
CID 15033949
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
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812
dimethyl (6S)-3-(4-chlorophenyl)-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-4,5-dicarboxylate
CID 95384590
2-(4-chlorophenyl)-N-[2-(3-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]acetamide
CID 25023321
methyl (2R,3R)-1-(4-methylphenyl)sulfonyl-3-(3-nitrophenyl)aziridine-2-carboxylate
CID 11888372
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
ethyl (2R,3R)-1-(4-methylphenyl)-2-(3-nitrophenyl)-4,5-dioxopyrrolidine-3-carboxylate
CID 7529727

Frequently Asked Questions

What is the IUPAC name of dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The IUPAC name of dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate (CID 24774447) is dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The canonical SMILES for dimethyl (2R,6S)-1-[(4-chlorophenyl)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(Cl)cc2)C1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
The InChIKey is CBKFAEKGTYOOCA-YMDASHEASA-N. The full InChI is InChI=1S/C28H24ClN3O9/c1-40-27(34)22-24(17-5-3-7-20(13-17)31(36)37)30(15-16-9-11-19(29)12-10-16)25(23(26(22)33)28(35)41-2)18-6-4-8-21(14-18)32(38)39/h3-14,22-25H,15H2,1-2H3/t22?,23?,24-,25?/m0/s1.
What are the key properties of dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate?
dimethyl (2R,6S)-1-[(4-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate has a molecular weight of 581.97 g/mol, XLogP of 4.60, 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-chlorophenyl)methyl]-2,6-bis(3-nitrophenyl)-4-oxopiperidine-3,5-dicarboxylate is sourced from PubChem (CID 24774447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).