ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate

C27H21ClN2O6 — CID 177399961

IUPACethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H21ClN2O6/c1-2-36-26(33)22-21(16-6-5-7-18(14-16)30(34)35)27(23(29-22)15-10-12-17(28)13-11-15)24(31)19-8-3-4-9-20(19)25(27)32/h3-14,21-23,29H,2H2,1H3/t21-,22+,23-/m0/s1
InChIKeyOFBQIHCJNOFBNG-ZRBLBEILSA-N
MW504.93 g/mol
LogP4.67
Rot. Bonds5

About ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate

ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate (PubChem CID 177399961) has the molecular formula C27H21ClN2O6 and a molecular weight of 504.93 g/mol. Its IUPAC name is ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate.

Molecular Properties

Compound Nameethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate
PubChem CID177399961
Molecular FormulaC27H21ClN2O6
Molecular Weight504.93 g/mol
Exact Mass504.11
IUPAC Nameethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate
SMILESCCOC(=O)[C@@H]1N[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C27H21ClN2O6/c1-2-36-26(33)22-21(16-6-5-7-18(14-16)30(34)35)27(23(29-22)15-10-12-17(28)13-11-15)24(31)19-8-3-4-9-20(19)25(27)32/h3-14,21-23,29H,2H2,1H3/t21-,22+,23-/m0/s1
InChIKeyOFBQIHCJNOFBNG-ZRBLBEILSA-N
XLogP4.67
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.93
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'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

ethyl (4S,5S)-5-(3-nitrophenyl)-4-(4-nitrophenyl)-1',3'-dioxospiro[cyclopentene-3,2'-indene]-1-carboxylate
CID 102488804
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CID 29110620
methyl (2'S,3S,3'S,5'S)-5'-(4-chlorophenyl)-3'-(4-nitrophenyl)-4-oxospiro[2H-chromene-3,4'-pyrrolidine]-2'-carboxylate
CID 101094622
4-O,4-O'-diethyl 2-O-methyl (2S,3S,5S)-3-(4-chlorophenyl)-5-phenylpyrrolidine-2,4,4-tricarboxylate
CID 102132887
CID 1081881
CID 1081881
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CID 98000641
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CID 1308087
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CID 101247009
ethyl (6S)-3-(4-chlorophenyl)-4-methyl-6-(3-nitrophenyl)-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 2557603
ethyl (4S)-6-amino-4-(3-nitrophenyl)-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7591960
(1R,2S,3aR)-7-chloro-1-(4-methylbenzoyl)-2-(3-nitrophenyl)spiro[2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3,2'-indene]-1',3'-dione
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CID 1081876

Frequently Asked Questions

What is the IUPAC name of ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The IUPAC name of ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate (CID 177399961) is ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate.
What is the SMILES notation for ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The canonical SMILES for ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate is CCOC(=O)[C@@H]1N[C@@H](c2ccc(Cl)cc2)C2(C(=O)c3ccccc3C2=O)[C@H]1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
The InChIKey is OFBQIHCJNOFBNG-ZRBLBEILSA-N. The full InChI is InChI=1S/C27H21ClN2O6/c1-2-36-26(33)22-21(16-6-5-7-18(14-16)30(34)35)27(23(29-22)15-10-12-17(28)13-11-15)24(31)19-8-3-4-9-20(19)25(27)32/h3-14,21-23,29H,2H2,1H3/t21-,22+,23-/m0/s1.
What are the key properties of ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate?
ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate has a molecular weight of 504.93 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2'R,3'R,5'S)-5'-(4-chlorophenyl)-3'-(3-nitrophenyl)-1,3-dioxospiro[indene-2,4'-pyrrolidine]-2'-carboxylate is sourced from PubChem (CID 177399961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).