1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate

C25H32N2O9 — CID 122380076

IUPAC1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
SMILESCCOC(=O)C[C@@H]1CC[C@@H]([N+](=O)[O-])[C@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C25H32N2O9/c1-6-34-19(28)14-15-12-13-18(27(32)33)20(21(29)35-7-2)25(15)16-10-8-9-11-17(16)26(22(25)30)23(31)36-24(3,4)5/h8-11,15,18,20H,6-7,12-14H2,1-5H3/t15-,18+,20+,25+/m0/s1
InChIKeyLXGPVBUMTJUJSK-MOLVFEROSA-N
MW504.54 g/mol
LogP3.39
Rot. Bonds6

About 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate

1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate (PubChem CID 122380076) has the molecular formula C25H32N2O9 and a molecular weight of 504.54 g/mol. Its IUPAC name is 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate.

Molecular Properties

Compound Name1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
PubChem CID122380076
Molecular FormulaC25H32N2O9
Molecular Weight504.54 g/mol
Exact Mass504.21
IUPAC Name1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate
SMILESCCOC(=O)C[C@@H]1CC[C@@H]([N+](=O)[O-])[C@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12
InChIInChI=1S/C25H32N2O9/c1-6-34-19(28)14-15-12-13-18(27(32)33)20(21(29)35-7-2)25(15)16-10-8-9-11-17(16)26(22(25)30)23(31)36-24(3,4)5/h8-11,15,18,20H,6-7,12-14H2,1-5H3/t15-,18+,20+,25+/m0/s1
InChIKeyLXGPVBUMTJUJSK-MOLVFEROSA-N
XLogP3.39
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.54
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

tert-butyl (1S,2R,3S)-2-nitro-2'-oxo-3-phenylspiro[cyclopropane-1,3'-indole]-1'-carboxylate
CID 102292363
CID 102222907
CID 102222907
tert-butyl (1R,2R,3R,4R,6R)-6-hydroxy-4-methyl-3-nitro-2'-oxo-2-phenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 71659953
1-O'-tert-butyl 7-O-ethyl (5S,6R,7R)-2',3-dioxo-5-phenylspiro[1,2,5,7-tetrahydropyrazolo[1,2-a]pyrazole-6,3'-indole]-1',7-dicarboxylate
CID 102431276
tert-butyl (3S)-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxo-3-phenylindole-1-carboxylate
CID 122386902
ethyl (2S,6S)-2',4-dioxo-2,6-diphenylspiro[cyclohexane-1,3'-indole]-1'-carboxylate
CID 177422501
tert-butyl (3R)-3-benzyl-3-[(1S,2S,3S,4S,5R)-2-(2-ethoxy-2-oxoethyl)-3-[(E)-3-methoxy-3-oxoprop-1-enyl]-5-nitro-4-phenylcyclopentyl]-2-oxoindole-1-carboxylate
CID 122386900
1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
CID 139185573
1-O'-tert-butyl 1-O-ethyl (1S,2S,3S)-2-(4-bromobenzoyl)-2',5-dioxospiro[cyclopentane-3,3'-indole]-1,1'-dicarboxylate
CID 139185572
tert-butyl (3R)-3-nitro-2-oxo-3-phenylindole-1-carboxylate
CID 164681239
tert-butyl (3R)-3-[(1R,2S,3R)-3-hydroxy-2-nitro-2,3-dihydro-1H-inden-1-yl]-2-oxo-3-phenylindole-1-carboxylate
CID 102225503
tert-butyl (3R)-3-benzyl-3-ethyl-2-oxoindole-1-carboxylate
CID 56966781

Frequently Asked Questions

What is the IUPAC name of 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate?
The IUPAC name of 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate (CID 122380076) is 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate.
What is the SMILES notation for 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate?
The canonical SMILES for 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate is CCOC(=O)C[C@@H]1CC[C@@H]([N+](=O)[O-])[C@H](C(=O)OCC)[C@@]12C(=O)N(C(=O)OC(C)(C)C)c1ccccc12.
What is the InChIKey of 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate?
The InChIKey is LXGPVBUMTJUJSK-MOLVFEROSA-N. The full InChI is InChI=1S/C25H32N2O9/c1-6-34-19(28)14-15-12-13-18(27(32)33)20(21(29)35-7-2)25(15)16-10-8-9-11-17(16)26(22(25)30)23(31)36-24(3,4)5/h8-11,15,18,20H,6-7,12-14H2,1-5H3/t15-,18+,20+,25+/m0/s1.
What are the key properties of 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate?
1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate has a molecular weight of 504.54 g/mol, XLogP of 3.39, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-tert-butyl 1-O-ethyl (1R,2S,3S,6R)-3-(2-ethoxy-2-oxoethyl)-6-nitro-2'-oxospiro[cyclohexane-2,3'-indole]-1,1'-dicarboxylate is sourced from PubChem (CID 122380076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).